1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H37N5O10S2 — CID 22997120

About 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 22997120) has the molecular formula C28H37N5O10S2 and a molecular weight of 667.76 g/mol. Its IUPAC name is 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 22997120
• Molecular Formula: C28H37N5O10S2
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.20
• IUPAC Name: 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CS(=O)(=O)Nc1nc2ccc(S(=O)(=O)N(CC(O)C(Cc3ccccc3)NC(=O)OC3COCOC3)OC3CCCC3)cc2[nH]1
• InChI: InChI=1S/C28H37N5O10S2/c1-44(36,37)32-27-29-23-12-11-22(14-24(23)30-27)45(38,39)33(43-20-9-5-6-10-20)15-26(34)25(13-19-7-3-2-4-8-19)31-28(35)42-21-16-40-18-41-17-21/h2-4,7-8,11-12,14,20-21,25-26,34H,5-6,9-10,13,15-18H2,1H3,(H,31,35)(H2,29,30,32)
• InChIKey: NMVKZUIJOAGMFO-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 198.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	1.87
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 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 22997120) is 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CS(=O)(=O)Nc1nc2ccc(S(=O)(=O)N(CC(O)C(Cc3ccccc3)NC(=O)OC3COCOC3)OC3CCCC3)cc2[nH]1.

What is the InChIKey of 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is NMVKZUIJOAGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O10S2/c1-44(36,37)32-27-29-23-12-11-22(14-24(23)30-27)45(38,39)33(43-20-9-5-6-10-20)15-26(34)25(13-19-7-3-2-4-8-19)31-28(35)42-21-16-40-18-41-17-21/h2-4,7-8,11-12,14,20-21,25-26,34H,5-6,9-10,13,15-18H2,1H3,(H,31,35)(H2,29,30,32).

What are the key properties of 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 667.76 g/mol, XLogP of 1.87, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxan-5-yl N-[4-[cyclopentyloxy-[[2-(methanesulfonamido)-3H-benzimidazol-5-yl]sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22997120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).