(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C26H34N4O3S — CID 11684438

IUPAC(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C26H34N4O3S/c1-17(27-2)24(32)29-22(18-10-5-3-6-11-18)26(33)30-15-9-14-21(30)25-28-20(16-34-25)23(31)19-12-7-4-8-13-19/h4,7-8,12-13,16-18,21-22,27H,3,5-6,9-11,14-15H2,1-2H3,(H,29,32)/t17-,21-,22-/m0/s1
InChIKeyZPDHHIXSFRFHSN-HSQYWUDLSA-N
MW482.65 g/mol
LogP3.71
Rot. Bonds8

About (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 11684438) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID11684438
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C26H34N4O3S/c1-17(27-2)24(32)29-22(18-10-5-3-6-11-18)26(33)30-15-9-14-21(30)25-28-20(16-34-25)23(31)19-12-7-4-8-13-19/h4,7-8,12-13,16-18,21-22,27H,3,5-6,9-11,14-15H2,1-2H3,(H,29,32)/t17-,21-,22-/m0/s1
InChIKeyZPDHHIXSFRFHSN-HSQYWUDLSA-N
XLogP3.71
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857348
N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide
CID 76802605
2-[2-[2-[3-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 166772062
(2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide
CID 153380081
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 90051237
(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 155068142
N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
CID 142367993
(2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-1,3-thiazol-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58137868
N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 167380255
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 44820627

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 11684438) is (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is ZPDHHIXSFRFHSN-HSQYWUDLSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-17(27-2)24(32)29-22(18-10-5-3-6-11-18)26(33)30-15-9-14-21(30)25-28-20(16-34-25)23(31)19-12-7-4-8-13-19/h4,7-8,12-13,16-18,21-22,27H,3,5-6,9-11,14-15H2,1-2H3,(H,29,32)/t17-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 482.65 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 11684438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).