ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

C25H44N4O4S — CID 70023664

About ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70023664) has the molecular formula C25H44N4O4S and a molecular weight of 496.72 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70023664
• Molecular Formula: C25H44N4O4S
• Molecular Weight: 496.72 g/mol
• Exact Mass: 496.31
• IUPAC Name: ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@H](C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1)C(C)(C)SC1CCCC1
• InChI: InChI=1S/C25H44N4O4S/c1-4-33-24(32)28-21(25(2,3)34-19-12-8-9-13-19)23(31)29-16-18(26)14-20(29)22(30)27-15-17-10-6-5-7-11-17/h17-21H,4-16,26H2,1-3H3,(H,27,30)(H,28,32)/t18-,20+,21+/m1/s1
• InChIKey: CBBXFUITKQQPPT-GIVPXCGWSA-N
• XLogP: 3.18
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.72
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (CID 70023664) is ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@@H](C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1)C(C)(C)SC1CCCC1.

What is the InChIKey of ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CBBXFUITKQQPPT-GIVPXCGWSA-N. The full InChI is InChI=1S/C25H44N4O4S/c1-4-33-24(32)28-21(25(2,3)34-19-12-8-9-13-19)23(31)29-16-18(26)14-20(29)22(30)27-15-17-10-6-5-7-11-17/h17-21H,4-16,26H2,1-3H3,(H,27,30)(H,28,32)/t18-,20+,21+/m1/s1.

What are the key properties of ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 496.72 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70023664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).