2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

C29H37N3O8S — CID 5276452

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 5276452) has the molecular formula C29H37N3O8S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 5276452
• Molecular Formula: C29H37N3O8S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.23
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C29H37N3O8S/c1-18(2)15-32(41(36,37)21-8-9-23-20(13-21)14-27(34)30-23)16-25(33)24(12-19-6-4-3-5-7-19)31-29(35)40-26-17-39-28-22(26)10-11-38-28/h3-9,13,18,22,24-26,28,33H,10-12,14-17H2,1-2H3,(H,30,34)(H,31,35)/t22?,24-,25+,26?,28?/m0/s1
• InChIKey: NRIZDWOOHSSWFV-YLTPNJPYSA-N
• XLogP: 2.29
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 5276452) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-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,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)CC(=O)N2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is NRIZDWOOHSSWFV-YLTPNJPYSA-N. The full InChI is InChI=1S/C29H37N3O8S/c1-18(2)15-32(41(36,37)21-8-9-23-20(13-21)14-27(34)30-23)16-25(33)24(12-19-6-4-3-5-7-19)31-29(35)40-26-17-39-28-22(26)10-11-38-28/h3-9,13,18,22,24-26,28,33H,10-12,14-17H2,1-2H3,(H,30,34)(H,31,35)/t22?,24-,25+,26?,28?/m0/s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 587.70 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5276452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).