methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate

C29H37N5O10S — CID 22997228

About methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate

methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate (PubChem CID 22997228) has the molecular formula C29H37N5O10S and a molecular weight of 647.71 g/mol. Its IUPAC name is methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate
• PubChem CID: 22997228
• Molecular Formula: C29H37N5O10S
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.23
• IUPAC Name: methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate
• SMILES: COC(=O)Nc1n[nH]c2ccc(S(=O)(=O)N(CC(O)C(Cc3ccccc3)NC(=O)OC3COCOC3)OC3CCCC3)cc12
• InChI: InChI=1S/C29H37N5O10S/c1-40-28(36)31-27-23-14-22(11-12-24(23)32-33-27)45(38,39)34(44-20-9-5-6-10-20)15-26(35)25(13-19-7-3-2-4-8-19)30-29(37)43-21-16-41-18-42-17-21/h2-4,7-8,11-12,14,20-21,25-26,35H,5-6,9-10,13,15-18H2,1H3,(H,30,37)(H2,31,32,33,36)
• InChIKey: QWXFDFCZFDQONS-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 190.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate?

The IUPAC name of methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate (CID 22997228) is methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate.

What is the SMILES notation for methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate?

The canonical SMILES for methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate is COC(=O)Nc1n[nH]c2ccc(S(=O)(=O)N(CC(O)C(Cc3ccccc3)NC(=O)OC3COCOC3)OC3CCCC3)cc12.

What is the InChIKey of methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate?

The InChIKey is QWXFDFCZFDQONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O10S/c1-40-28(36)31-27-23-14-22(11-12-24(23)32-33-27)45(38,39)34(44-20-9-5-6-10-20)15-26(35)25(13-19-7-3-2-4-8-19)30-29(37)43-21-16-41-18-42-17-21/h2-4,7-8,11-12,14,20-21,25-26,35H,5-6,9-10,13,15-18H2,1H3,(H,30,37)(H2,31,32,33,36).

What are the key properties of methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate?

methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate has a molecular weight of 647.71 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate is sourced from PubChem (CID 22997228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).