(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-5-(3-isoquinolin-5-ylsulfanylpropylamino)-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-5-(3-isoquinolin-5-ylsulfanylpropylamino)-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-[3-(5-isoquinolylsulfanyl)propylamino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-5-[3-(5-isoquinolinylthio)propylamino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(3-isoquinolin-5-ylsulfanylpropylamino)-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-[3-(5-isoquinolylthio)propylamino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propionic acid Formula: C52H77N15O10S MolecularWeight: 1104.32728

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CCC(=O)NCCCSC1=CC=CC2=C1C=CN=C2)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H](CCC(=O)NCCCSC1=CC=CC2=C1C=CN=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C52H77N15O10S/c1-2-3-16-36(62-45(71)37(17-9-24-61-52(56)57)64-48(74)41-18-10-27-67(41)49(75)35(53)15-8-23-60-51(54)55)44(70)63-38(20-21-43(69)59-25-11-28-78-42-19-7-14-33-30-58-26-22-34(33)42)46(72)66-40(31-68)47(73)65-39(50(76)77)29-32-12-5-4-6-13-32/h4-7,12-14,19,22,26,30,35-41,68H,2-3,8-11,15-18,20-21,23-25,27-29,31,53H2,1H3,(H,59,69)(H,62,71)(H,63,70)(H,64,74)(H,65,73)(H,66,72)(H,76,77)(H4,54,55,60)(H4,56,57,61)/t35-,36-,37-,38-,39-,40-,41-/m0/s1