(2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide

C43H60N10O6 — CID 91342189

About (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide (PubChem CID 91342189) has the molecular formula C43H60N10O6 and a molecular weight of 813.02 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide
• PubChem CID: 91342189
• Molecular Formula: C43H60N10O6
• Molecular Weight: 813.02 g/mol
• Exact Mass: 812.47
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide
• SMILES: CN(CCCCCCN=C(N)N)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C43H60N10O6/c1-53(23-9-3-2-8-22-48-43(46)47)38(25-29-15-19-32(55)20-16-29)42(59)52-37(24-28-13-17-31(54)18-14-28)41(58)50-35(12-6-7-21-44)40(57)51-36(39(45)56)26-30-27-49-34-11-5-4-10-33(30)34/h4-5,10-11,13-20,27,35-38,49,54-55H,2-3,6-9,12,21-26,44H2,1H3,(H2,45,56)(H,50,58)(H,51,57)(H,52,59)(H4,46,47,48)/t35-,36-,37-,38-/m0/s1
• InChIKey: NNHPCVWMTFYBHG-ZQWQDMLBSA-N
• XLogP: 1.81
• TPSA: 280.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.02
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide (CID 91342189) is (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide is CN(CCCCCCN=C(N)N)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide?

The InChIKey is NNHPCVWMTFYBHG-ZQWQDMLBSA-N. The full InChI is InChI=1S/C43H60N10O6/c1-53(23-9-3-2-8-22-48-43(46)47)38(25-29-15-19-32(55)20-16-29)42(59)52-37(24-28-13-17-31(54)18-14-28)41(58)50-35(12-6-7-21-44)40(57)51-36(39(45)56)26-30-27-49-34-11-5-4-10-33(30)34/h4-5,10-11,13-20,27,35-38,49,54-55H,2-3,6-9,12,21-26,44H2,1H3,(H2,45,56)(H,50,58)(H,51,57)(H,52,59)(H4,46,47,48)/t35-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide?

(2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide has a molecular weight of 813.02 g/mol, XLogP of 1.81, 25 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[6-(diaminomethylideneamino)hexyl-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide is sourced from PubChem (CID 91342189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).