(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide

C36H55N7O5 — CID 163682613

About (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide

(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide (PubChem CID 163682613) has the molecular formula C36H55N7O5 and a molecular weight of 665.88 g/mol. Its IUPAC name is (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide.

Molecular Properties

• Compound Name: (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide
• PubChem CID: 163682613
• Molecular Formula: C36H55N7O5
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.43
• IUPAC Name: (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide
• SMILES: CCOc1cc(C)c(C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
• InChI: InChI=1S/C36H55N7O5/c1-4-48-28-17-23(2)29(24(3)18-28)20-27(22-32(44)30(38)13-10-16-42-36(40)41)35(47)43-31(14-8-9-15-37)33(45)21-26(34(39)46)19-25-11-6-5-7-12-25/h5-7,11-12,17-18,26-27,30-31H,4,8-10,13-16,19-22,37-38H2,1-3H3,(H2,39,46)(H,43,47)(H4,40,41,42)/t26-,27-,30-,31+/m1/s1
• InChIKey: JMBWBJONJWEWMI-QVGQUZRUSA-N
• XLogP: 2.12
• TPSA: 232.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	2.12
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'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide?

The IUPAC name of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide (CID 163682613) is (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide.

What is the SMILES notation for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide?

The canonical SMILES for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide is CCOc1cc(C)c(C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc2ccccc2)C(N)=O)c(C)c1.

What is the InChIKey of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide?

The InChIKey is JMBWBJONJWEWMI-QVGQUZRUSA-N. The full InChI is InChI=1S/C36H55N7O5/c1-4-48-28-17-23(2)29(24(3)18-28)20-27(22-32(44)30(38)13-10-16-42-36(40)41)35(47)43-31(14-8-9-15-37)33(45)21-26(34(39)46)19-25-11-6-5-7-12-25/h5-7,11-12,17-18,26-27,30-31H,4,8-10,13-16,19-22,37-38H2,1-3H3,(H2,39,46)(H,43,47)(H4,40,41,42)/t26-,27-,30-,31+/m1/s1.

What are the key properties of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide?

(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide has a molecular weight of 665.88 g/mol, XLogP of 2.12, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide is sourced from PubChem (CID 163682613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).