(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide

C38H49N7O8S2 — CID 90894142

About (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 90894142) has the molecular formula C38H49N7O8S2 and a molecular weight of 795.99 g/mol. Its IUPAC name is (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 90894142
• Molecular Formula: C38H49N7O8S2
• Molecular Weight: 795.99 g/mol
• Exact Mass: 795.31
• IUPAC Name: (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(CN=O)cc1)n1cc(O)n(Cc2csc(NC(C)=O)n2)c1=O
• InChI: InChI=1S/C38H49N7O8S2/c1-4-25(2)35(45-23-34(48)44(38(45)50)21-30-24-54-37(41-30)40-26(3)46)36(49)42-32(18-27-10-6-5-7-11-27)33(47)22-43(20-29-12-8-9-13-29)55(52,53)31-16-14-28(15-17-31)19-39-51/h5-7,10-11,14-17,23-25,29,32-33,35,47-48H,4,8-9,12-13,18-22H2,1-3H3,(H,42,49)(H,40,41,46)/t25-,32-,33+,35-/m0/s1
• InChIKey: BWSOHVDALVGOTD-SGPHNDAKSA-N
• XLogP: 4.64
• TPSA: 205.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.99
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide (CID 90894142) is (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide.

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

The canonical SMILES for (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(CN=O)cc1)n1cc(O)n(Cc2csc(NC(C)=O)n2)c1=O.

What is the InChIKey of (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is BWSOHVDALVGOTD-SGPHNDAKSA-N. The full InChI is InChI=1S/C38H49N7O8S2/c1-4-25(2)35(45-23-34(48)44(38(45)50)21-30-24-54-37(41-30)40-26(3)46)36(49)42-32(18-27-10-6-5-7-11-27)33(47)22-43(20-29-12-8-9-13-29)55(52,53)31-16-14-28(15-17-31)19-39-51/h5-7,10-11,14-17,23-25,29,32-33,35,47-48H,4,8-9,12-13,18-22H2,1-3H3,(H,42,49)(H,40,41,46)/t25-,32-,33+,35-/m0/s1.

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

(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 795.99 g/mol, XLogP of 4.64, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 90894142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).