(2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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

C34H47N7O6S2 — CID 91360855

About (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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-[2-(dimethylamino)ethyl-[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 91360855) has the molecular formula C34H47N7O6S2 and a molecular weight of 713.93 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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-[2-(dimethylamino)ethyl-[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: 91360855
• Molecular Formula: C34H47N7O6S2
• Molecular Weight: 713.93 g/mol
• Exact Mass: 713.30
• IUPAC Name: (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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(CCN(C)C)S(=O)(=O)c3ccc(CN=O)cc3)C(C)C)C2=O)cs1
• InChI: InChI=1S/C34H47N7O6S2/c1-24(2)32(41-18-16-39(34(41)44)21-28-23-48-25(3)36-28)33(43)37-30(19-26-9-7-6-8-10-26)31(42)22-40(17-15-38(4)5)49(46,47)29-13-11-27(12-14-29)20-35-45/h6-14,23-24,30-32,42H,15-22H2,1-5H3,(H,37,43)/t30-,31+,32-/m0/s1
• InChIKey: ZCMKGCNRQXMLHG-QAXCHELISA-N
• XLogP: 3.32
• TPSA: 155.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.93
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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-[2-(dimethylamino)ethyl-[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 91360855) is (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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-[2-(dimethylamino)ethyl-[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-[2-(dimethylamino)ethyl-[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(CCN(C)C)S(=O)(=O)c3ccc(CN=O)cc3)C(C)C)C2=O)cs1.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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 ZCMKGCNRQXMLHG-QAXCHELISA-N. The full InChI is InChI=1S/C34H47N7O6S2/c1-24(2)32(41-18-16-39(34(41)44)21-28-23-48-25(3)36-28)33(43)37-30(19-26-9-7-6-8-10-26)31(42)22-40(17-15-38(4)5)49(46,47)29-13-11-27(12-14-29)20-35-45/h6-14,23-24,30-32,42H,15-22H2,1-5H3,(H,37,43)/t30-,31+,32-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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-[2-(dimethylamino)ethyl-[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 713.93 g/mol, XLogP of 3.32, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-[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 91360855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).