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

C31H49N7O8 — CID 10628000

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

(3S,6S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid (PubChem CID 10628000) has the molecular formula C31H49N7O8 and a molecular weight of 647.77 g/mol. Its IUPAC name is (3S,6S)-3-[[(2S)-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,6S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid
• PubChem CID: 10628000
• Molecular Formula: C31H49N7O8
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.36
• IUPAC Name: (3S,6S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C31H49N7O8/c1-4-5-13-22(36-28(43)21(32)12-9-14-35-31(33)34)29(44)37-23(17-26(40)41)25(39)16-20(18(2)3)27(42)38-24(30(45)46)15-19-10-7-6-8-11-19/h6-8,10-11,18,20-24H,4-5,9,12-17,32H2,1-3H3,(H,36,43)(H,37,44)(H,38,42)(H,40,41)(H,45,46)(H4,33,34,35)/t20-,21-,22-,23-,24-/m0/s1
• InChIKey: SWHGXSXUUPHZPL-LSBAASHUSA-N
• XLogP: 0.05
• TPSA: 269.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	8
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 (3S,6S)-3-[[(2S)-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,6S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid (CID 10628000) is (3S,6S)-3-[[(2S)-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,6S)-3-[[(2S)-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,6S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-6-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-7-methyl-4-oxooctanoic acid is CCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of (3S,6S)-3-[[(2S)-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 SWHGXSXUUPHZPL-LSBAASHUSA-N. The full InChI is InChI=1S/C31H49N7O8/c1-4-5-13-22(36-28(43)21(32)12-9-14-35-31(33)34)29(44)37-23(17-26(40)41)25(39)16-20(18(2)3)27(42)38-24(30(45)46)15-19-10-7-6-8-11-19/h6-8,10-11,18,20-24H,4-5,9,12-17,32H2,1-3H3,(H,36,43)(H,37,44)(H,38,42)(H,40,41)(H,45,46)(H4,33,34,35)/t20-,21-,22-,23-,24-/m0/s1.

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

(3S,6S)-3-[[(2S)-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 647.77 g/mol, XLogP of 0.05, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-[[(2S)-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 10628000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).