acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide

C29H44N8O7 — CID 14485222

About acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide (PubChem CID 14485222) has the molecular formula C29H44N8O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide
• PubChem CID: 14485222
• Molecular Formula: C29H44N8O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.33
• IUPAC Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide
• SMILES: CC(=O)O.CCN(CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H40N8O5.C2H4O2/c1-2-34(16-13-19-5-9-21(10-6-19)35(39)40)17-15-31-26(38)24(4-3-14-32-27(29)30)33-25(37)23(28)18-20-7-11-22(36)12-8-20;1-2(3)4/h5-12,23-24,36H,2-4,13-18,28H2,1H3,(H,31,38)(H,33,37)(H4,29,30,32);1H3,(H,3,4)/t23-,24+;/m0./s1
• InChIKey: BKCUUZRTBYUXLY-KZDWWKKTSA-N
• XLogP: 0.48
• TPSA: 252.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide?

The IUPAC name of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide (CID 14485222) is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide.

What is the SMILES notation for acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide?

The canonical SMILES for acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide is CC(=O)O.CCN(CCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide?

The InChIKey is BKCUUZRTBYUXLY-KZDWWKKTSA-N. The full InChI is InChI=1S/C27H40N8O5.C2H4O2/c1-2-34(16-13-19-5-9-21(10-6-19)35(39)40)17-15-31-26(38)24(4-3-14-32-27(29)30)33-25(37)23(28)18-20-7-11-22(36)12-8-20;1-2(3)4/h5-12,23-24,36H,2-4,13-18,28H2,1H3,(H,31,38)(H,33,37)(H4,29,30,32);1H3,(H,3,4)/t23-,24+;/m0./s1.

What are the key properties of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide?

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide has a molecular weight of 616.72 g/mol, XLogP of 0.48, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide is sourced from PubChem (CID 14485222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).