ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C38H45N3O7 — CID 53240681

About ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 53240681) has the molecular formula C38H45N3O7 and a molecular weight of 655.79 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• PubChem CID: 53240681
• Molecular Formula: C38H45N3O7
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.33
• IUPAC Name: ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccccc1Cc1ccccc1
• InChI: InChI=1S/C38H45N3O7/c1-2-48-34(42)24-39-38(46)35(43)33(26-47-25-29-18-10-5-11-19-29)41-37(45)32(23-28-16-8-4-9-17-28)40-36(44)31-21-13-12-20-30(31)22-27-14-6-3-7-15-27/h3,5-7,10-15,18-21,28,32-33H,2,4,8-9,16-17,22-26H2,1H3,(H,39,46)(H,40,44)(H,41,45)/t32-,33+/m1/s1
• InChIKey: JNIHAUHFUWJCKZ-SAIUNTKASA-N
• XLogP: 4.30
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 53240681) is ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccccc1Cc1ccccc1.

What is the InChIKey of ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The InChIKey is JNIHAUHFUWJCKZ-SAIUNTKASA-N. The full InChI is InChI=1S/C38H45N3O7/c1-2-48-34(42)24-39-38(46)35(43)33(26-47-25-29-18-10-5-11-19-29)41-37(45)32(23-28-16-8-4-9-17-28)40-36(44)31-21-13-12-20-30(31)22-27-14-6-3-7-15-27/h3,5-7,10-15,18-21,28,32-33H,2,4,8-9,16-17,22-26H2,1H3,(H,39,46)(H,40,44)(H,41,45)/t32-,33+/m1/s1.

What are the key properties of ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 655.79 g/mol, XLogP of 4.30, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 53240681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).