(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C23H35N7O7 — CID 71500402

About (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 71500402) has the molecular formula C23H35N7O7 and a molecular weight of 521.58 g/mol. Its IUPAC name is (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• PubChem CID: 71500402
• Molecular Formula: C23H35N7O7
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H35N7O7/c24-15(8-4-11-28-23(25)26)20(34)27-10-5-9-18(31)29-16(13-19(32)33)21(35)30-17(22(36)37)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,24H2,(H,27,34)(H,29,31)(H,30,35)(H,32,33)(H,36,37)(H4,25,26,28)/t15-,16-,17-/m0/s1
• InChIKey: NPGXZNWENMGPOB-ULQDDVLXSA-N
• XLogP: -1.96
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	-1.96
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-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 71500402) is (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@H](N)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The InChIKey is NPGXZNWENMGPOB-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H35N7O7/c24-15(8-4-11-28-23(25)26)20(34)27-10-5-9-18(31)29-16(13-19(32)33)21(35)30-17(22(36)37)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,24H2,(H,27,34)(H,29,31)(H,30,35)(H,32,33)(H,36,37)(H4,25,26,28)/t15-,16-,17-/m0/s1.

What are the key properties of (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 521.58 g/mol, XLogP of -1.96, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71500402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).