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

C28H36N4O7S — CID 59717777

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[1H-indazol-5-ylsulfonyl(2-methylpropyl)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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59717777) has the molecular formula C28H36N4O7S and a molecular weight of 572.68 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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59717777
• Molecular Formula: C28H36N4O7S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.23
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[1H-indazol-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2[nH]ncc2c1
• InChI: InChI=1S/C28H36N4O7S/c1-18(2)15-32(40(35,36)21-8-9-23-20(13-21)14-29-31-23)16-25(33)24(12-19-6-4-3-5-7-19)30-28(34)39-26-17-38-27-22(26)10-11-37-27/h3-9,13-14,18,22,24-27,33H,10-12,15-17H2,1-2H3,(H,29,31)(H,30,34)/t22?,24-,25+,26?,27?/m0/s1
• InChIKey: PPTSSUDAIMPACF-GPRDDSAISA-N
• XLogP: 2.67
• TPSA: 143.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	2.67
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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 59717777) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[1H-indazol-5-ylsulfonyl(2-methylpropyl)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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2[nH]ncc2c1.

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

The InChIKey is PPTSSUDAIMPACF-GPRDDSAISA-N. The full InChI is InChI=1S/C28H36N4O7S/c1-18(2)15-32(40(35,36)21-8-9-23-20(13-21)14-29-31-23)16-25(33)24(12-19-6-4-3-5-7-19)30-28(34)39-26-17-38-27-22(26)10-11-37-27/h3-9,13-14,18,22,24-27,33H,10-12,15-17H2,1-2H3,(H,29,31)(H,30,34)/t22?,24-,25+,26?,27?/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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 572.68 g/mol, XLogP of 2.67, 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-[1H-indazol-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59717777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).