(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-valeric acid Formula: C49H80N12O14 MolecularWeight: 1061.2315

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C49H80N12O14/c1-25(2)20-31(50)41(67)57-35(23-29-12-14-30(63)15-13-29)44(70)56-33(16-17-39(65)66)47(73)61-19-9-11-37(61)45(71)58-34(21-26(3)4)43(69)55-32(10-8-18-53-49(51)52)42(68)54-24-38(64)60-40(28(7)62)46(72)59-36(48(74)75)22-27(5)6/h12-15,25-28,31-37,40,62-63H,8-11,16-24,50H2,1-7H3,(H,54,68)(H,55,69)(H,56,70)(H,57,67)(H,58,71)(H,59,72)(H,60,64)(H,65,66)(H,74,75)(H4,51,52,53)/t28-,31+,32+,33+,34+,35+,36+,37+,40+/m1/s1