2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H37N3O10S — CID 59090738

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59090738) has the molecular formula C29H37N3O10S and a molecular weight of 619.69 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59090738
• Molecular Formula: C29H37N3O10S
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.22
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(O)CN(OC1CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12
• InChI: InChI=1S/C29H37N3O10S/c33-26(18-31(42-22-9-5-2-6-10-22)43(37,38)23-13-11-21(12-14-23)32(35)36)25(17-20-7-3-1-4-8-20)30-29(34)41-27-19-40-28-24(27)15-16-39-28/h1,3-4,7-8,11-14,22,24-28,33H,2,5-6,9-10,15-19H2,(H,30,34)/t24?,25-,26?,27?,28?/m0/s1
• InChIKey: ODHWRPXFBGYRDT-KLNXQMOFSA-N
• XLogP: 3.31
• TPSA: 166.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59090738) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(O)CN(OC1CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OC1COC2OCCC12.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is ODHWRPXFBGYRDT-KLNXQMOFSA-N. The full InChI is InChI=1S/C29H37N3O10S/c33-26(18-31(42-22-9-5-2-6-10-22)43(37,38)23-13-11-21(12-14-23)32(35)36)25(17-20-7-3-1-4-8-20)30-29(34)41-27-19-40-28-24(27)15-16-39-28/h1,3-4,7-8,11-14,22,24-28,33H,2,5-6,9-10,15-19H2,(H,30,34)/t24?,25-,26?,27?,28?/m0/s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 619.69 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59090738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).