(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-2-cyclopentyl-ethanoyl]amino]-3-oxidanyl-propanoyl]amino]-2-cyclopentyl-ethanoyl]amino]-2-cyclopentyl-ethanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-2-cyclopentyl-ethanoyl]amino]-3-oxidanyl-propanoyl]amino]-2-cyclopentyl-ethanoyl]amino]-2-cyclopentyl-ethanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-2-cyclopentyl-acetyl]amino]-3-hydroxy-propanoyl]amino]-2-cyclopentyl-acetyl]amino]-2-cyclopentyl-acetyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S,4R)-1-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-2-cyclopentyl-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-2-cyclopentyl-1-oxoethyl]amino]-2-cyclopentyl-1-oxoethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-cyclopentylacetyl]amino]-3-hydroxypropanoyl]amino]-2-cyclopentylacetyl]amino]-2-cyclopentylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-2-cyclopentyl-acetyl]amino]-3-hydroxy-propanoyl]amino]-2-cyclopentyl-acetyl]amino]-2-cyclopentyl-acetyl]amino]-5-guanidino-valeric acid Formula: C54H93N19O13 MolecularWeight: 1216.43572

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)C(C(=O)NC(CO)C(=O)NC(C2CCCC2)C(=O)NC(C3CCCC3)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

Isomeric SMILES

C1CCC(C1)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C2CCCC2)C(=O)N[C@@H](C3CCCC3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C54H93N19O13/c55-33(17-7-21-62-52(56)57)43(77)66-34(18-8-22-63-53(58)59)49(83)72-24-10-20-37(72)50(84)73-27-32(75)25-38(73)45(79)65-26-39(76)69-40(29-11-1-2-12-29)46(80)68-36(28-74)44(78)70-42(31-15-5-6-16-31)48(82)71-41(30-13-3-4-14-30)47(81)67-35(51(85)86)19-9-23-64-54(60)61/h29-38,40-42,74-75H,1-28,55H2,(H,65,79)(H,66,77)(H,67,81)(H,68,80)(H,69,76)(H,70,78)(H,71,82)(H,85,86)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t32-,33-,34+,35+,36+,37+,38+,40+,41+,42-/m1/s1