[(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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H36N2O10S — CID 6321050

IUPAC[(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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/m0/s1
InChIKeyPOOYFSKIKCCODJ-JOQJHHFZSA-N
MW604.68 g/mol
LogP2.74
Rot. Bonds11

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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 6321050) has the molecular formula C29H36N2O10S and a molecular weight of 604.68 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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID6321050
Molecular FormulaC29H36N2O10S
Molecular Weight604.68 g/mol
Exact Mass604.21
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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/m0/s1
InChIKeyPOOYFSKIKCCODJ-JOQJHHFZSA-N
XLogP2.74
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Grl-98065
CID 457409
GS-8374
CID 12004117
(3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl [(1s,2r)-1-Benzyl-2-Hydroxy-3-{isobutyl[(4-Methoxyphenyl)sulfonyl]amino}propyl]carbamate
CID 200104
methyl N-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethyl-butyl]carbamate
CID 480441
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(5-amino-2,2-dimethylpentyl)(1,3-benzodioxol-5-ylsulfonyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
CID 514958
Methyl (5-{(1,3-benzodioxol-5-ylsulfonyl)[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl]amino}-4,4-dimethylpentyl)carbamate
CID 514959
Methyl (6-{(1,3-benzodioxol-5-ylsulfonyl)[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl]amino}-5,5-dimethylhexyl)carbamate
CID 514960
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-((1,3-benzodioxol-5-ylsulfonyl){2,2-dimethyl-5-[(methylsulfonyl)amino]pentyl}amino)-1-benzyl-2-hydroxypropyl]carbamate
CID 514961
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-1-benzyl-3-[cyclopentoxy-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]carbamate
CID 5279200
Carbamic acid, [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)[2,2-dimethyl-5-[[(methylamino)carbonyl]oxy]pentyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester
CID 5743187
Carbamic acid, [(1S,2R)-3-[(cyclopentyloxy)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester
CID 6321046
Carbamic acid, [(1S,2R)-3-[(cyclopentyloxy)[(4-hydroxyphenyl)sulfonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester
CID 6321049

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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 6321050) 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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@H]21.
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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is POOYFSKIKCCODJ-JOQJHHFZSA-N. The full InChI is InChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 604.68 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 6321050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).