2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H33N3O7S — CID 10370721

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 10370721) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-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,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 10370721
• Molecular Formula: C29H33N3O7S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1)OC1COC2OCCC12
• InChI: InChI=1S/C29H33N3O7S/c33-26(19-32(18-22-11-7-8-15-30-22)40(35,36)23-12-5-2-6-13-23)25(17-21-9-3-1-4-10-21)31-29(34)39-27-20-38-28-24(27)14-16-37-28/h1-13,15,24-28,33H,14,16-20H2,(H,31,34)/t24?,25-,26+,27?,28?/m0/s1
• InChIKey: JAZBSIWEQBLKJD-DHKACNSJSA-N
• XLogP: 2.73
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-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,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 10370721) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-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,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-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,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1)OC1COC2OCCC12.

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

The InChIKey is JAZBSIWEQBLKJD-DHKACNSJSA-N. The full InChI is InChI=1S/C29H33N3O7S/c33-26(19-32(18-22-11-7-8-15-30-22)40(35,36)23-12-5-2-6-13-23)25(17-21-9-3-1-4-10-21)31-29(34)39-27-20-38-28-24(27)14-16-37-28/h1-13,15,24-28,33H,14,16-20H2,(H,31,34)/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,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 567.66 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 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)-4-[benzenesulfonyl(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10370721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).