2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate

C28H40N4O7S — CID 57411977

About 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate

2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 57411977) has the molecular formula C28H40N4O7S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57411977
• Molecular Formula: C28H40N4O7S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.26
• IUPAC Name: 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H40N4O7S/c1-4-21(2)19-32(40(36,37)24-12-10-23(38-3)11-13-24)20-26(33)25(18-22-8-6-5-7-9-22)30-28(35)39-17-16-31-15-14-29-27(31)34/h5-13,21,25-26,33H,4,14-20H2,1-3H3,(H,29,34)(H,30,35)/t21-,25-,26+/m0/s1
• InChIKey: KVKPWRDMMABYRK-OUIFVKKZSA-N
• XLogP: 2.46
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate (CID 57411977) is 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is KVKPWRDMMABYRK-OUIFVKKZSA-N. The full InChI is InChI=1S/C28H40N4O7S/c1-4-21(2)19-32(40(36,37)24-12-10-23(38-3)11-13-24)20-26(33)25(18-22-8-6-5-7-9-22)30-28(35)39-17-16-31-15-14-29-27(31)34/h5-13,21,25-26,33H,4,14-20H2,1-3H3,(H,29,34)(H,30,35)/t21-,25-,26+/m0/s1.

What are the key properties of 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 576.72 g/mol, XLogP of 2.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-oxoimidazolidin-1-yl)ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57411977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).