pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H43N5O7S — CID 91179269

About pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91179269) has the molecular formula C33H43N5O7S and a molecular weight of 653.80 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91179269
• Molecular Formula: C33H43N5O7S
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.29
• IUPAC Name: pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C)S(=O)(=O)c1ccc(CN=O)cc1
• InChI: InChI=1S/C33H43N5O7S/c1-23(2)20-38(46(43,44)28-15-13-26(14-16-28)19-35-42)21-30(39)29(18-25-10-6-5-7-11-25)36-32(40)31(24(3)4)37-33(41)45-22-27-12-8-9-17-34-27/h5-17,23-24,29-31,39H,18-22H2,1-4H3,(H,36,40)(H,37,41)/t29-,30+,31+/m0/s1
• InChIKey: MSBBQUNCWOZPBD-OJDZSJEKSA-N
• XLogP: 4.03
• TPSA: 167.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91179269) is pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C)S(=O)(=O)c1ccc(CN=O)cc1.

What is the InChIKey of pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MSBBQUNCWOZPBD-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H43N5O7S/c1-23(2)20-38(46(43,44)28-15-13-26(14-16-28)19-35-42)21-30(39)29(18-25-10-6-5-7-11-25)36-32(40)31(24(3)4)37-33(41)45-22-27-12-8-9-17-34-27/h5-17,23-24,29-31,39H,18-22H2,1-4H3,(H,36,40)(H,37,41)/t29-,30+,31+/m0/s1.

What are the key properties of pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 653.80 g/mol, XLogP of 4.03, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91179269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).