benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate

C29H44N4O6 — CID 58893016

About benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 58893016) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 58893016
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C29H44N4O6/c1-29(2,3)25(30-26(35)24(19-33(38)21-34)18-22-10-7-8-11-22)27(36)31-14-9-15-32(17-16-31)28(37)39-20-23-12-5-4-6-13-23/h4-6,12-13,21-22,24-25,38H,7-11,14-20H2,1-3H3,(H,30,35)/t24-,25-/m1/s1
• InChIKey: HDIXYJSEDZOWGG-JWQCQUIFSA-N
• XLogP: 3.43
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate (CID 58893016) is benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate?

The InChIKey is HDIXYJSEDZOWGG-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-29(2,3)25(30-26(35)24(19-33(38)21-34)18-22-10-7-8-11-22)27(36)31-14-9-15-32(17-16-31)28(37)39-20-23-12-5-4-6-13-23/h4-6,12-13,21-22,24-25,38H,7-11,14-20H2,1-3H3,(H,30,35)/t24-,25-/m1/s1.

What are the key properties of benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate?

benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 544.69 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58893016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).