(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid

C26H36N6O7 — CID 67111871

About (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid

(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid (PubChem CID 67111871) has the molecular formula C26H36N6O7 and a molecular weight of 544.61 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid
• PubChem CID: 67111871
• Molecular Formula: C26H36N6O7
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.26
• IUPAC Name: (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCCc1ccccc1.O=C(O)c1ccc(O)cc1
• InChI: InChI=1S/C19H30N6O4.C7H6O3/c20-14(8-9-16(26)27)17(28)25-15(7-4-11-24-19(21)22)18(29)23-12-10-13-5-2-1-3-6-13;8-6-3-1-5(2-4-6)7(9)10/h1-3,5-6,14-15H,4,7-12,20H2,(H,23,29)(H,25,28)(H,26,27)(H4,21,22,24);1-4,8H,(H,9,10)/t14-,15-;/m0./s1
• InChIKey: CKYINMWACHCPFL-YYLIZZNMSA-N
• XLogP: 0.17
• TPSA: 243.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	0.17
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)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid (CID 67111871) is (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCCc1ccccc1.O=C(O)c1ccc(O)cc1.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid?

The InChIKey is CKYINMWACHCPFL-YYLIZZNMSA-N. The full InChI is InChI=1S/C19H30N6O4.C7H6O3/c20-14(8-9-16(26)27)17(28)25-15(7-4-11-24-19(21)22)18(29)23-12-10-13-5-2-1-3-6-13;8-6-3-1-5(2-4-6)7(9)10/h1-3,5-6,14-15H,4,7-12,20H2,(H,23,29)(H,25,28)(H,26,27)(H4,21,22,24);1-4,8H,(H,9,10)/t14-,15-;/m0./s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid?

(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid has a molecular weight of 544.61 g/mol, XLogP of 0.17, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid is sourced from PubChem (CID 67111871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).