2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C24H32N2O6S — CID 44581904

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESC[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C=CCC1)S(=O)(=O)c1ccco1
InChIInChI=1S/C24H32N2O6S/c1-18(27)16-26(33(30,31)24-12-7-13-32-24)17-22(28)21(14-19-8-3-2-4-9-19)25-23(29)15-20-10-5-6-11-20/h2-5,7-10,12-13,18,20-22,27-28H,6,11,14-17H2,1H3,(H,25,29)/t18-,20-,21-,22+/m0/s1
InChIKeyKOQRXKSJYRQJNN-JKLQHZFJSA-N
MW476.60 g/mol
LogP2.10
Rot. Bonds12

About 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 44581904) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID44581904
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESC[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C=CCC1)S(=O)(=O)c1ccco1
InChIInChI=1S/C24H32N2O6S/c1-18(27)16-26(33(30,31)24-12-7-13-32-24)17-22(28)21(14-19-8-3-2-4-9-19)25-23(29)15-20-10-5-6-11-20/h2-5,7-10,12-13,18,20-22,27-28H,6,11,14-17H2,1H3,(H,25,29)/t18-,20-,21-,22+/m0/s1
InChIKeyKOQRXKSJYRQJNN-JKLQHZFJSA-N
XLogP2.10
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-{(1s,2r)-1-Benzyl-3-[(Cyclopropylmethyl)(2-Furylsulfonyl)amino]-2-Hydroxypropyl}-N'-Methylsuccinamide
CID 15947913
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[(4-Methoxyphenyl)sulfonyl][(2s)-2-Methylbutyl]amino}propyl]-4-Oxohexanamide
CID 24768535
Carb-KB51
CID 54592288
N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-4-oxo-hexanamide
CID 15948030
(E)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-4-oxo-pent-2-enamide
CID 25208883
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 44581933
N'-[(1S,2R)-1-benzyl-3-[2-furylsulfonyl-[(2R)-2-hydroxypropyl]amino]-2-hydroxy-propyl]-N-methyl-butanediamide
CID 15947914
3-(N,N-Dimethylsulfamoyl)-N-(1-(furan-2-yl)propan-2-yl)benzamide
CID 3618561
N-[(2R)-2-[(10S,13S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide
CID 11444807
N1-(2-(furan-2-yl)ethyl)-N2-(2-(1-tosylpiperidin-2-yl)ethyl)oxalamide
CID 18574407
N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
CID 44581785
N-((1S,2R)-1-Benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl)benzamide
CID 464318

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 44581904) is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C=CCC1)S(=O)(=O)c1ccco1.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is KOQRXKSJYRQJNN-JKLQHZFJSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-18(27)16-26(33(30,31)24-12-7-13-32-24)17-22(28)21(14-19-8-3-2-4-9-19)25-23(29)15-20-10-5-6-11-20/h2-5,7-10,12-13,18,20-22,27-28H,6,11,14-17H2,1H3,(H,25,29)/t18-,20-,21-,22+/m0/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 2.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 44581904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).