(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide

C28H40N8O6 — CID 14485216

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

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide (PubChem CID 14485216) has the molecular formula C28H40N8O6 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide
• PubChem CID: 14485216
• Molecular Formula: C28H40N8O6
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.31
• IUPAC Name: (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide
• SMILES: CCN(CCCc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C28H40N8O6/c1-2-35(16-4-5-19-7-11-21(12-8-19)36(41)42)25(38)18-33-27(40)24(6-3-15-32-28(30)31)34-26(39)23(29)17-20-9-13-22(37)14-10-20/h7-14,23-24,37H,2-6,15-18,29H2,1H3,(H,33,40)(H,34,39)(H4,30,31,32)/t23-,24+/m0/s1
• InChIKey: KOULWNLZFPSLQQ-BJKOFHAPSA-N
• XLogP: 0.31
• TPSA: 232.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide?

The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide (CID 14485216) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide.

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

The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide is CCN(CCCc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1.

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

The InChIKey is KOULWNLZFPSLQQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H40N8O6/c1-2-35(16-4-5-19-7-11-21(12-8-19)36(41)42)25(38)18-33-27(40)24(6-3-15-32-28(30)31)34-26(39)23(29)17-20-9-13-22(37)14-10-20/h7-14,23-24,37H,2-6,15-18,29H2,1H3,(H,33,40)(H,34,39)(H4,30,31,32)/t23-,24+/m0/s1.

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

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide has a molecular weight of 584.68 g/mol, XLogP of 0.31, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 14485216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).