[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H37N3O9S — CID 89242127

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESNC(=O)c1cccc(S(=O)(=O)N(C[C@@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)c1
InChIInChI=1S/C29H37N3O9S/c30-27(34)20-9-6-12-22(16-20)42(36,37)32(41-21-10-4-5-11-21)17-25(33)24(15-19-7-2-1-3-8-19)31-29(35)40-26-18-39-28-23(26)13-14-38-28/h1-3,6-9,12,16,21,23-26,28,33H,4-5,10-11,13-15,17-18H2,(H2,30,34)(H,31,35)/t23-,24?,25+,26-,28+/m0/s1
InChIKeyDBXQHFMVUXLOQM-YGPGOVGWSA-N
MW603.69 g/mol
LogP2.11
Rot. Bonds12

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 89242127) has the molecular formula C29H37N3O9S and a molecular weight of 603.69 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-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-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID89242127
Molecular FormulaC29H37N3O9S
Molecular Weight603.69 g/mol
Exact Mass603.23
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESNC(=O)c1cccc(S(=O)(=O)N(C[C@@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)c1
InChIInChI=1S/C29H37N3O9S/c30-27(34)20-9-6-12-22(16-20)42(36,37)32(41-21-10-4-5-11-21)17-25(33)24(15-19-7-2-1-3-8-19)31-29(35)40-26-18-39-28-23(26)13-14-38-28/h1-3,6-9,12,16,21,23-26,28,33H,4-5,10-11,13-15,17-18H2,(H2,30,34)(H,31,35)/t23-,24?,25+,26-,28+/m0/s1
InChIKeyDBXQHFMVUXLOQM-YGPGOVGWSA-N
XLogP2.11
TPSA166.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.69
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356275
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740301
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(2-amino-2-oxoethoxy)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356330
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59787906
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(cyanomethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740857
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate
CID 58683439
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 90923393
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740283
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090738
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87741190
[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91431016
[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59787868

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-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-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-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 89242127) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-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-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-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-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is NC(=O)c1cccc(S(=O)(=O)N(C[C@@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)c1.
What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is DBXQHFMVUXLOQM-YGPGOVGWSA-N. The full InChI is InChI=1S/C29H37N3O9S/c30-27(34)20-9-6-12-22(16-20)42(36,37)32(41-21-10-4-5-11-21)17-25(33)24(15-19-7-2-1-3-8-19)31-29(35)40-26-18-39-28-23(26)13-14-38-28/h1-3,6-9,12,16,21,23-26,28,33H,4-5,10-11,13-15,17-18H2,(H2,30,34)(H,31,35)/t23-,24?,25+,26-,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-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 603.69 g/mol, XLogP of 2.11, 12 rotatable bonds, 3 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] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 89242127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).