tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C30H40N4O8S2 — CID 90785268

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 90785268) has the molecular formula C30H40N4O8S2 and a molecular weight of 648.80 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 90785268
• Molecular Formula: C30H40N4O8S2
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.23
• IUPAC Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccnc2)c1
• InChI: InChI=1S/C30H40N4O8S2/c1-21(2)19-34(20-28(36)25(16-22-10-7-6-8-11-22)32-29(37)42-30(3,4)5)44(40,41)23-13-14-27(35)26(17-23)33-43(38,39)24-12-9-15-31-18-24/h6-15,17-18,21,25,28,33,35-36H,16,19-20H2,1-5H3,(H,32,37)/t25-,28+/m0/s1
• InChIKey: BJMNFWRKJDWXNW-LBNVMWSVSA-N
• XLogP: 3.73
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 90785268) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccnc2)c1.

What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is BJMNFWRKJDWXNW-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H40N4O8S2/c1-21(2)19-34(20-28(36)25(16-22-10-7-6-8-11-22)32-29(37)42-30(3,4)5)44(40,41)23-13-14-27(35)26(17-23)33-43(38,39)24-12-9-15-31-18-24/h6-15,17-18,21,25,28,33,35-36H,16,19-20H2,1-5H3,(H,32,37)/t25-,28+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 648.80 g/mol, XLogP of 3.73, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 90785268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).