(2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C20H26N4O4S — CID 87496204

IUPAC(2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1nc(-c2ccco2)cs1)C1CCCCC1
InChIInChI=1S/C20H26N4O4S/c21-17(12-5-2-1-3-6-12)19(27)24-10-13(25)9-15(24)18(26)23-20-22-14(11-29-20)16-7-4-8-28-16/h4,7-8,11-13,15,17,25H,1-3,5-6,9-10,21H2,(H,22,23,26)/t13-,15-,17+/m0/s1
InChIKeyKPHGPEUGFNAUKF-JLJPHGGASA-N
MW418.52 g/mol
LogP2.21
Rot. Bonds5

About (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 87496204) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID87496204
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name(2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1nc(-c2ccco2)cs1)C1CCCCC1
InChIInChI=1S/C20H26N4O4S/c21-17(12-5-2-1-3-6-12)19(27)24-10-13(25)9-15(24)18(26)23-20-22-14(11-29-20)16-7-4-8-28-16/h4,7-8,11-13,15,17,25H,1-3,5-6,9-10,21H2,(H,22,23,26)/t13-,15-,17+/m0/s1
InChIKeyKPHGPEUGFNAUKF-JLJPHGGASA-N
XLogP2.21
TPSA121.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-1-[(2R)-2-amino-2-(oxan-4-yl)acetyl]-4-fluoro-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 87495554
(1R)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxamide
CID 51949489
1-(3,5-dichlorobenzoyl)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 55722578
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
CID 72685939
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538275
ethyl 2-[[4-(furan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 3068161
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600776
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519353
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511972
1-(1,3-benzodioxole-5-carbonyl)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]azetidine-3-carboxamide
CID 71785385
(2S)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 94814555
(3S)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51949503

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 87496204) is (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide is N[C@@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1nc(-c2ccco2)cs1)C1CCCCC1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KPHGPEUGFNAUKF-JLJPHGGASA-N. The full InChI is InChI=1S/C20H26N4O4S/c21-17(12-5-2-1-3-6-12)19(27)24-10-13(25)9-15(24)18(26)23-20-22-14(11-29-20)16-7-4-8-28-16/h4,7-8,11-13,15,17,25H,1-3,5-6,9-10,21H2,(H,22,23,26)/t13-,15-,17+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 87496204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).