(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide

C40H51N5O6S — CID 91399726

About (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 91399726) has the molecular formula C40H51N5O6S and a molecular weight of 729.94 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
• PubChem CID: 91399726
• Molecular Formula: C40H51N5O6S
• Molecular Weight: 729.94 g/mol
• Exact Mass: 729.36
• IUPAC Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc(OC)cc1CC(C)C)N1CCN(Cc2ccnc3ccccc23)C1=O
• InChI: InChI=1S/C40H51N5O6S/c1-6-28(4)38(45-21-20-44(40(45)48)26-30-18-19-41-34-15-11-10-14-33(30)34)39(47)43-35(23-29-12-8-7-9-13-29)36(46)25-42-52(49,50)37-17-16-32(51-5)24-31(37)22-27(2)3/h7-19,24,27-28,35-36,38,42,46H,6,20-23,25-26H2,1-5H3,(H,43,47)/t28-,35-,36+,38-/m0/s1
• InChIKey: YBDIFCUELDFULQ-VYSCFDSJSA-N
• XLogP: 5.16
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.94
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (CID 91399726) is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc(OC)cc1CC(C)C)N1CCN(Cc2ccnc3ccccc23)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The InChIKey is YBDIFCUELDFULQ-VYSCFDSJSA-N. The full InChI is InChI=1S/C40H51N5O6S/c1-6-28(4)38(45-21-20-44(40(45)48)26-30-18-19-41-34-15-11-10-14-33(30)34)39(47)43-35(23-29-12-8-7-9-13-29)36(46)25-42-52(49,50)37-17-16-32(51-5)24-31(37)22-27(2)3/h7-19,24,27-28,35-36,38,42,46H,6,20-23,25-26H2,1-5H3,(H,43,47)/t28-,35-,36+,38-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 729.94 g/mol, XLogP of 5.16, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 91399726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).