(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C15H27N7O7 — CID 175947967

About (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 175947967) has the molecular formula C15H27N7O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 175947967
• Molecular Formula: C15H27N7O7
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.20
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H27N7O7/c1-7(21-13(28)8(16)3-2-4-19-15(17)18)12(27)22-9(5-10(23)24)14(29)20-6-11(25)26/h7-9H,2-6,16H2,1H3,(H,20,29)(H,21,28)(H,22,27)(H,23,24)(H,25,26)(H4,17,18,19)/t7-,8-,9-/m0/s1
• InChIKey: CMEXESUMMFOVED-CIUDSAMLSA-N
• XLogP: -3.97
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 175947967) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is CMEXESUMMFOVED-CIUDSAMLSA-N. The full InChI is InChI=1S/C15H27N7O7/c1-7(21-13(28)8(16)3-2-4-19-15(17)18)12(27)22-9(5-10(23)24)14(29)20-6-11(25)26/h7-9H,2-6,16H2,1H3,(H,20,29)(H,21,28)(H,22,27)(H,23,24)(H,25,26)(H4,17,18,19)/t7-,8-,9-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 417.42 g/mol, XLogP of -3.97, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 175947967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).