(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C35H46N6O6S2 — CID 91169113

About (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 91169113) has the molecular formula C35H46N6O6S2 and a molecular weight of 710.92 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 91169113
• Molecular Formula: C35H46N6O6S2
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.29
• IUPAC Name: (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC3CCC3)S(=O)(=O)c3ccc(CN=O)cc3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C35H46N6O6S2/c1-24(2)33(41-17-16-39(35(41)44)21-29-23-48-25(3)37-29)34(43)38-31(18-26-8-5-4-6-9-26)32(42)22-40(20-28-10-7-11-28)49(46,47)30-14-12-27(13-15-30)19-36-45/h4-6,8-9,12-15,23-24,28,31-33,42H,7,10-11,16-22H2,1-3H3,(H,38,43)/t31-,32+,33-/m0/s1
• InChIKey: SQXLEPNPEYCCRZ-DSPMFFIESA-N
• XLogP: 4.56
• TPSA: 152.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 91169113) is (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC3CCC3)S(=O)(=O)c3ccc(CN=O)cc3)C(C)C)C2=O)cs1.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

The InChIKey is SQXLEPNPEYCCRZ-DSPMFFIESA-N. The full InChI is InChI=1S/C35H46N6O6S2/c1-24(2)33(41-17-16-39(35(41)44)21-29-23-48-25(3)37-29)34(43)38-31(18-26-8-5-4-6-9-26)32(42)22-40(20-28-10-7-11-28)49(46,47)30-14-12-27(13-15-30)19-36-45/h4-6,8-9,12-15,23-24,28,31-33,42H,7,10-11,16-22H2,1-3H3,(H,38,43)/t31-,32+,33-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 710.92 g/mol, XLogP of 4.56, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[cyclobutylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 91169113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).