[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid

C37H44N2O10S — CID 69009977

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid (PubChem CID 69009977) has the molecular formula C37H44N2O10S and a molecular weight of 708.83 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
• PubChem CID: 69009977
• Molecular Formula: C37H44N2O10S
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
• SMILES: O=C(O)N([C@H]1CO[C@H]2OCC[C@H]21)[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C37H44N2O10S/c40-33(21-38(20-26-6-4-5-7-26)50(43,44)29-14-15-34-35(19-29)49-24-48-34)31(39(37(41)42)32-23-47-36-30(32)16-17-45-36)18-25-10-12-28(13-11-25)46-22-27-8-2-1-3-9-27/h1-3,8-15,19,26,30-33,36,40H,4-7,16-18,20-24H2,(H,41,42)/t30-,31-,32-,33+,36+/m0/s1
• InChIKey: KJSNQAGAZYSJRU-SHMQPCAOSA-N
• XLogP: 4.89
• TPSA: 144.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid (CID 69009977) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid is O=C(O)N([C@H]1CO[C@H]2OCC[C@H]21)[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?

The InChIKey is KJSNQAGAZYSJRU-SHMQPCAOSA-N. The full InChI is InChI=1S/C37H44N2O10S/c40-33(21-38(20-26-6-4-5-7-26)50(43,44)29-14-15-34-35(19-29)49-24-48-34)31(39(37(41)42)32-23-47-36-30(32)16-17-45-36)18-25-10-12-28(13-11-25)46-22-27-8-2-1-3-9-27/h1-3,8-15,19,26,30-33,36,40H,4-7,16-18,20-24H2,(H,41,42)/t30-,31-,32-,33+,36+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid has a molecular weight of 708.83 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 69009977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).