(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid

C27H35N7O6 — CID 90874743

About (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid

(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid (PubChem CID 90874743) has the molecular formula C27H35N7O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid
• PubChem CID: 90874743
• Molecular Formula: C27H35N7O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.26
• IUPAC Name: (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid
• SMILES: C[C@@H](N)Cc1cn(C(=O)Oc2ccc(C[C@H](NOC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O)cc2)c2ccccc12
• InChI: InChI=1S/C27H35N7O6/c1-16(28)13-18-15-34(23-7-3-2-5-20(18)23)27(38)39-19-10-8-17(9-11-19)14-22(24(35)36)33-40-25(37)21(29)6-4-12-32-26(30)31/h2-3,5,7-11,15-16,21-22,33H,4,6,12-14,28-29H2,1H3,(H,35,36)(H4,30,31,32)/t16-,21+,22+/m1/s1
• InChIKey: QECPTLYONKSGOW-XGRCMKMKSA-N
• XLogP: 1.00
• TPSA: 223.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid (CID 90874743) is (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid is C[C@@H](N)Cc1cn(C(=O)Oc2ccc(C[C@H](NOC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O)cc2)c2ccccc12.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid?

The InChIKey is QECPTLYONKSGOW-XGRCMKMKSA-N. The full InChI is InChI=1S/C27H35N7O6/c1-16(28)13-18-15-34(23-7-3-2-5-20(18)23)27(38)39-19-10-8-17(9-11-19)14-22(24(35)36)33-40-25(37)21(29)6-4-12-32-26(30)31/h2-3,5,7-11,15-16,21-22,33H,4,6,12-14,28-29H2,1H3,(H,35,36)(H4,30,31,32)/t16-,21+,22+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid?

(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 553.62 g/mol, XLogP of 1.00, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyamino]-3-[4-[3-[(2R)-2-aminopropyl]indole-1-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 90874743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).