(2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide

C35H48N6O8S2 — CID 91463905

About (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide

(2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide (PubChem CID 91463905) has the molecular formula C35H48N6O8S2 and a molecular weight of 744.94 g/mol. Its IUPAC name is (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide
• PubChem CID: 91463905
• Molecular Formula: C35H48N6O8S2
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.30
• IUPAC Name: (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide
• SMILES: COCc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(CN=O)cc2)[C@@H](C)O)cs1
• InChI: InChI=1S/C35H48N6O8S2/c1-24(42)33(39-35(45)40(2)20-28-23-50-32(37-28)22-49-3)34(44)38-30(17-25-9-5-4-6-10-25)31(43)21-41(19-27-11-7-8-12-27)51(47,48)29-15-13-26(14-16-29)18-36-46/h4-6,9-10,13-16,23-24,27,30-31,33,42-43H,7-8,11-12,17-22H2,1-3H3,(H,38,44)(H,39,45)/t24-,30+,31-,33+/m1/s1
• InChIKey: HCGHTNMOBSTWJR-PZZOKUQMSA-N
• XLogP: 3.42
• TPSA: 190.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide (CID 91463905) is (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide.

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

The canonical SMILES for (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide is COCc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(CN=O)cc2)[C@@H](C)O)cs1.

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

The InChIKey is HCGHTNMOBSTWJR-PZZOKUQMSA-N. The full InChI is InChI=1S/C35H48N6O8S2/c1-24(42)33(39-35(45)40(2)20-28-23-50-32(37-28)22-49-3)34(44)38-30(17-25-9-5-4-6-10-25)31(43)21-41(19-27-11-7-8-12-27)51(47,48)29-15-13-26(14-16-29)18-36-46/h4-6,9-10,13-16,23-24,27,30-31,33,42-43H,7-8,11-12,17-22H2,1-3H3,(H,38,44)(H,39,45)/t24-,30+,31-,33+/m1/s1.

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

(2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide has a molecular weight of 744.94 g/mol, XLogP of 3.42, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]butanamide is sourced from PubChem (CID 91463905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).