tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate

C35H48N4O6 — CID 69360078

About tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate

tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 69360078) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate
• PubChem CID: 69360078
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate
• SMILES: CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)OC(C)(C)C)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C35H48N4O6/c1-5-38(34(44)36-27-15-10-7-11-16-27)23-30(40)29(19-24-13-8-6-9-14-24)37-32(42)25-20-26(33(43)45-35(2,3)4)22-28(21-25)39-18-12-17-31(39)41/h6,8-9,13-14,20-22,27,29-30,40H,5,7,10-12,15-19,23H2,1-4H3,(H,36,44)(H,37,42)/t29-,30-/m0/s1
• InChIKey: UXHPPZNOZQAVMW-KYJUHHDHSA-N
• XLogP: 4.83
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The IUPAC name of tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate (CID 69360078) is tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The canonical SMILES for tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate is CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)OC(C)(C)C)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1.

What is the InChIKey of tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The InChIKey is UXHPPZNOZQAVMW-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-5-38(34(44)36-27-15-10-7-11-16-27)23-30(40)29(19-24-13-8-6-9-14-24)37-32(42)25-20-26(33(43)45-35(2,3)4)22-28(21-25)39-18-12-17-31(39)41/h6,8-9,13-14,20-22,27,29-30,40H,5,7,10-12,15-19,23H2,1-4H3,(H,36,44)(H,37,42)/t29-,30-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 620.79 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 69360078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).