2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoic acid Openeye Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]acetic acid CAS Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]acetic acid IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid Traditional Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]acetic acid Formula: C53H75N17O18S2 MolecularWeight: 1302.3957

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)O)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)O)N

InChI

InChI=1S/C53H75N17O18S2/c54-29(12-25-14-58-30-8-3-1-6-27(25)30)43(79)64-34(18-71)44(80)60-16-41(76)62-33(13-26-15-59-31-9-4-2-7-28(26)31)47(83)66-36(20-73)49(85)67-38(22-75)51(87)70-40(24-90)52(88)68-35(19-72)48(84)63-32(10-5-11-57-53(55)56)46(82)65-37(21-74)50(86)69-39(23-89)45(81)61-17-42(77)78/h1-4,6-9,14-15,29,32-40,58-59,71-75,89-90H,5,10-13,16-24,54H2,(H,60,80)(H,61,81)(H,62,76)(H,63,84)(H,64,79)(H,65,82)(H,66,83)(H,67,85)(H,68,88)(H,69,86)(H,70,87)(H,77,78)(H4,55,56,57)