[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C38H43N3O10S — CID 70954272

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 70954272) has the molecular formula C38H43N3O10S and a molecular weight of 733.84 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 70954272
• Molecular Formula: C38H43N3O10S
• Molecular Weight: 733.84 g/mol
• Exact Mass: 733.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: N#Cc1cccc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC3CCCC3)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)c1
• InChI: InChI=1S/C38H43N3O10S/c39-19-27-6-3-7-28(16-27)22-47-29-10-8-25(9-11-29)17-32(40-38(43)51-36-23-48-37-31(36)14-15-46-37)33(42)21-41(20-26-4-1-2-5-26)52(44,45)30-12-13-34-35(18-30)50-24-49-34/h3,6-13,16,18,26,31-33,36-37,42H,1-2,4-5,14-15,17,20-24H2,(H,40,43)/t31-,32-,33+,36-,37+/m0/s1
• InChIKey: NSJMTYNSEWUARM-TXNICTPDSA-N
• XLogP: 4.51
• TPSA: 165.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.84
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 70954272) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is N#Cc1cccc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC3CCCC3)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)c1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is NSJMTYNSEWUARM-TXNICTPDSA-N. The full InChI is InChI=1S/C38H43N3O10S/c39-19-27-6-3-7-28(16-27)22-47-29-10-8-25(9-11-29)17-32(40-38(43)51-36-23-48-37-31(36)14-15-46-37)33(42)21-41(20-26-4-1-2-5-26)52(44,45)30-12-13-34-35(18-30)50-24-49-34/h3,6-13,16,18,26,31-33,36-37,42H,1-2,4-5,14-15,17,20-24H2,(H,40,43)/t31-,32-,33+,36-,37+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 733.84 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 11 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] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 70954272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).