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

C34H46N6O8S2 — CID 90711321

About (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[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-[cyclobutylmethyl-[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 90711321) has the molecular formula C34H46N6O8S2 and a molecular weight of 730.91 g/mol. Its IUPAC name is (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[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-[cyclobutylmethyl-[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: 90711321
• Molecular Formula: C34H46N6O8S2
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.28
• IUPAC Name: (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[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(CC2CCC2)S(=O)(=O)c2ccc(CN=O)cc2)[C@@H](C)O)cs1
• InChI: InChI=1S/C34H46N6O8S2/c1-23(41)32(38-34(44)39(2)19-27-22-49-31(36-27)21-48-3)33(43)37-29(16-24-8-5-4-6-9-24)30(42)20-40(18-26-10-7-11-26)50(46,47)28-14-12-25(13-15-28)17-35-45/h4-6,8-9,12-15,22-23,26,29-30,32,41-42H,7,10-11,16-21H2,1-3H3,(H,37,43)(H,38,44)/t23-,29+,30-,32+/m1/s1
• InChIKey: CTRIQUNOQPDZLP-ZABOJWJASA-N
• XLogP: 3.03
• TPSA: 190.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	3.03
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-[cyclobutylmethyl-[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-[cyclobutylmethyl-[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 90711321) is (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[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-[cyclobutylmethyl-[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-[cyclobutylmethyl-[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(CC2CCC2)S(=O)(=O)c2ccc(CN=O)cc2)[C@@H](C)O)cs1.

What is the InChIKey of (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[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 CTRIQUNOQPDZLP-ZABOJWJASA-N. The full InChI is InChI=1S/C34H46N6O8S2/c1-23(41)32(38-34(44)39(2)19-27-22-49-31(36-27)21-48-3)33(43)37-29(16-24-8-5-4-6-9-24)30(42)20-40(18-26-10-7-11-26)50(46,47)28-14-12-25(13-15-28)17-35-45/h4-6,8-9,12-15,22-23,26,29-30,32,41-42H,7,10-11,16-21H2,1-3H3,(H,37,43)(H,38,44)/t23-,29+,30-,32+/m1/s1.

What are the key properties of (2S,3R)-N-[(2S,3R)-4-[cyclobutylmethyl-[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-[cyclobutylmethyl-[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 730.91 g/mol, XLogP of 3.03, 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-[cyclobutylmethyl-[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 90711321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).