(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid

C31H50N8O8 — CID 67865606

About (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid (PubChem CID 67865606) has the molecular formula C31H50N8O8 and a molecular weight of 662.79 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid
• PubChem CID: 67865606
• Molecular Formula: C31H50N8O8
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.38
• IUPAC Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid
• SMILES: CC(C)C(CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H50N8O8/c1-18(2)20(27(43)39-24(30(46)47)15-19-9-4-3-5-10-19)16-25(40)23(17-26(41)42)38-29(45)22(12-6-7-13-32)37-28(44)21(33)11-8-14-36-31(34)35/h3-5,9-10,18,20-24H,6-8,11-17,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,41,42)(H,46,47)(H4,34,35,36)/t20?,21-,22-,23-,24-/m0/s1
• InChIKey: ZAGYVSGPIRPRAM-RJBWIWMOSA-N
• XLogP: -1.02
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	9
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 (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid?

The IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid (CID 67865606) is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid is CC(C)C(CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid?

The InChIKey is ZAGYVSGPIRPRAM-RJBWIWMOSA-N. The full InChI is InChI=1S/C31H50N8O8/c1-18(2)20(27(43)39-24(30(46)47)15-19-9-4-3-5-10-19)16-25(40)23(17-26(41)42)38-29(45)22(12-6-7-13-32)37-28(44)21(33)11-8-14-36-31(34)35/h3-5,9-10,18,20-24H,6-8,11-17,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,41,42)(H,46,47)(H4,34,35,36)/t20?,21-,22-,23-,24-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid?

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid has a molecular weight of 662.79 g/mol, XLogP of -1.02, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 67865606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).