6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

C41H60N10O9S2 — CID 76516100

About 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 76516100) has the molecular formula C41H60N10O9S2 and a molecular weight of 901.13 g/mol. Its IUPAC name is 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• PubChem CID: 76516100
• Molecular Formula: C41H60N10O9S2
• Molecular Weight: 901.13 g/mol
• Exact Mass: 900.40
• IUPAC Name: 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CS)C(=O)NC(CS)C(=O)NC(C(N)=O)C(C)O
• InChI: InChI=1S/C41H60N10O9S2/c1-21(2)33(41(60)49-32(20-62)40(59)51-34(22(3)52)35(44)54)50-37(56)29(10-6-7-15-42)46-39(58)31(17-24-18-45-28-9-5-4-8-26(24)28)48-38(57)30(47-36(55)27(43)19-61)16-23-11-13-25(53)14-12-23/h4-5,8-9,11-14,18,21-22,27,29-34,45,52-53,61-62H,6-7,10,15-17,19-20,42-43H2,1-3H3,(H2,44,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50,56)(H,51,59)
• InChIKey: IEGUAOMABBMIGZ-UHFFFAOYSA-N
• XLogP: -1.59
• TPSA: 325.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.13
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The IUPAC name of 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (CID 76516100) is 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

What is the SMILES notation for 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The canonical SMILES for 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is CC(C)C(NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CS)C(=O)NC(CS)C(=O)NC(C(N)=O)C(C)O.

What is the InChIKey of 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The InChIKey is IEGUAOMABBMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N10O9S2/c1-21(2)33(41(60)49-32(20-62)40(59)51-34(22(3)52)35(44)54)50-37(56)29(10-6-7-15-42)46-39(58)31(17-24-18-45-28-9-5-4-8-26(24)28)48-38(57)30(47-36(55)27(43)19-61)16-23-11-13-25(53)14-12-23/h4-5,8-9,11-14,18,21-22,27,29-34,45,52-53,61-62H,6-7,10,15-17,19-20,42-43H2,1-3H3,(H2,44,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50,56)(H,51,59).

What are the key properties of 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 901.13 g/mol, XLogP of -1.59, 25 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 76516100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).