(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C34H46N8O6S — CID 10794782

About (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10794782) has the molecular formula C34H46N8O6S and a molecular weight of 694.86 g/mol. Its IUPAC name is (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10794782
• Molecular Formula: C34H46N8O6S
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.33
• IUPAC Name: (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C34H46N8O6S/c35-18-29(43)39-25(17-23-10-6-14-49-23)31(45)41-19-22-9-2-1-7-20(22)15-28(41)32(46)42-26-12-4-3-8-21(26)16-27(42)30(44)40-24(33(47)48)11-5-13-38-34(36)37/h1-2,6-7,9-10,14,21,24-28H,3-5,8,11-13,15-19,35H2,(H,39,43)(H,40,44)(H,47,48)(H4,36,37,38)/t21-,24-,25-,26-,27-,28+/m0/s1
• InChIKey: WOAWYXUGLIZLJN-GRAZNTHLSA-N
• XLogP: 0.47
• TPSA: 226.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10794782) is (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is WOAWYXUGLIZLJN-GRAZNTHLSA-N. The full InChI is InChI=1S/C34H46N8O6S/c35-18-29(43)39-25(17-23-10-6-14-49-23)31(45)41-19-22-9-2-1-7-20(22)15-28(41)32(46)42-26-12-4-3-8-21(26)16-27(42)30(44)40-24(33(47)48)11-5-13-38-34(36)37/h1-2,6-7,9-10,14,21,24-28H,3-5,8,11-13,15-19,35H2,(H,39,43)(H,40,44)(H,47,48)(H4,36,37,38)/t21-,24-,25-,26-,27-,28+/m0/s1.

What are the key properties of (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 694.86 g/mol, XLogP of 0.47, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10794782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).