4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C87H129N21O26S3 — CID 118121570

About 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118121570) has the molecular formula C87H129N21O26S3 and a molecular weight of 1981.31 g/mol. Its IUPAC name is 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 118121570
• Molecular Formula: C87H129N21O26S3
• Molecular Weight: 1981.31 g/mol
• Exact Mass: 1979.86
• IUPAC Name: 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C1CSCC(=O)CSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)N1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)O
• InChI: InChI=1S/C87H129N21O26S3/c1-12-43(6)70(87(134)99-54(23-26-66(89)113)76(123)102-60(33-49-36-92-52-21-17-16-20-51(49)52)81(128)100-58(31-42(4)5)80(127)98-56(28-29-135-11)78(125)103-61(34-67(90)114)84(131)108-71(46(9)109)72(91)119)107-83(130)59(32-48-18-14-13-15-19-48)101-77(124)55(24-27-68(115)116)97-85(132)63-39-136-37-50(111)38-137-40-64(106-82(129)62(35-69(117)118)104-79(126)57(30-41(2)3)95-47(10)110)86(133)96-53(22-25-65(88)112)75(122)94-44(7)73(120)93-45(8)74(121)105-63/h13-21,36,41-46,53-64,70-71,92,109H,12,22-35,37-40H2,1-11H3,(H2,88,112)(H2,89,113)(H2,90,114)(H2,91,119)(H,93,120)(H,94,122)(H,95,110)(H,96,133)(H,97,132)(H,98,127)(H,99,134)(H,100,128)(H,101,124)(H,102,123)(H,103,125)(H,104,126)(H,105,121)(H,106,129)(H,107,130)(H,108,131)(H,115,116)(H,117,118)
• InChIKey: YPFIMDKKGYUSGD-UHFFFAOYSA-N
• XLogP: -5.68
• TPSA: 765.65 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.31
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 118121570) is 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C1CSCC(=O)CSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)N1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)O.

What is the InChIKey of 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YPFIMDKKGYUSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H129N21O26S3/c1-12-43(6)70(87(134)99-54(23-26-66(89)113)76(123)102-60(33-49-36-92-52-21-17-16-20-51(49)52)81(128)100-58(31-42(4)5)80(127)98-56(28-29-135-11)78(125)103-61(34-67(90)114)84(131)108-71(46(9)109)72(91)119)107-83(130)59(32-48-18-14-13-15-19-48)101-77(124)55(24-27-68(115)116)97-85(132)63-39-136-37-50(111)38-137-40-64(106-82(129)62(35-69(117)118)104-79(126)57(30-41(2)3)95-47(10)110)86(133)96-53(22-25-65(88)112)75(122)94-44(7)73(120)93-45(8)74(121)105-63/h13-21,36,41-46,53-64,70-71,92,109H,12,22-35,37-40H2,1-11H3,(H2,88,112)(H2,89,113)(H2,90,114)(H2,91,119)(H,93,120)(H,94,122)(H,95,110)(H,96,133)(H,97,132)(H,98,127)(H,99,134)(H,100,128)(H,101,124)(H,102,123)(H,103,125)(H,104,126)(H,105,121)(H,106,129)(H,107,130)(H,108,131)(H,115,116)(H,117,118).

What are the key properties of 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1981.31 g/mol, XLogP of -5.68, 51 rotatable bonds, 24 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[15-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-12-(3-amino-3-oxopropyl)-6,9-dimethyl-5,8,11,14,19-pentaoxo-1,17-dithia-4,7,10,13-tetrazacycloicosane-3-carbonyl]amino]-5-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118121570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).