(4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid

C15H27N7O7 — CID 25099672

About (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 25099672) has the molecular formula C15H27N7O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 25099672
• Molecular Formula: C15H27N7O7
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.20
• IUPAC Name: (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C15H27N7O7/c16-7(6-10(17)23)12(26)21-8(3-4-11(24)25)13(27)22-9(14(28)29)2-1-5-20-15(18)19/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)/t7-,8-,9-/m0/s1
• InChIKey: PPMTUXJSQDNUDE-CIUDSAMLSA-N
• XLogP: -3.84
• TPSA: 266.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	-3.84
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 (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 25099672) is (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PPMTUXJSQDNUDE-CIUDSAMLSA-N. The full InChI is InChI=1S/C15H27N7O7/c16-7(6-10(17)23)12(26)21-8(3-4-11(24)25)13(27)22-9(14(28)29)2-1-5-20-15(18)19/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)/t7-,8-,9-/m0/s1.

What are the key properties of (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 417.42 g/mol, XLogP of -3.84, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25099672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).