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

C26H32F2N4O3S — CID 24857347

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2F)cs1)C1CCCCC1
InChIInChI=1S/C26H32F2N4O3S/c1-15(29-2)24(34)31-22(16-7-4-3-5-8-16)26(35)32-12-6-9-21(32)25-30-20(14-36-25)23(33)18-11-10-17(27)13-19(18)28/h10-11,13-16,21-22,29H,3-9,12H2,1-2H3,(H,31,34)/t15-,21-,22-/m0/s1
InChIKeyUNVLMOGNSFKSCZ-RXYZOABWSA-N
MW518.63 g/mol
LogP3.99
Rot. Bonds8

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

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 24857347) has the molecular formula C26H32F2N4O3S and a molecular weight of 518.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID24857347
Molecular FormulaC26H32F2N4O3S
Molecular Weight518.63 g/mol
Exact Mass518.22
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2F)cs1)C1CCCCC1
InChIInChI=1S/C26H32F2N4O3S/c1-15(29-2)24(34)31-22(16-7-4-3-5-8-16)26(35)32-12-6-9-21(32)25-30-20(14-36-25)23(33)18-11-10-17(27)13-19(18)28/h10-11,13-16,21-22,29H,3-9,12H2,1-2H3,(H,31,34)/t15-,21-,22-/m0/s1
InChIKeyUNVLMOGNSFKSCZ-RXYZOABWSA-N
XLogP3.99
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 24857347) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2F)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is UNVLMOGNSFKSCZ-RXYZOABWSA-N. The full InChI is InChI=1S/C26H32F2N4O3S/c1-15(29-2)24(34)31-22(16-7-4-3-5-8-16)26(35)32-12-6-9-21(32)25-30-20(14-36-25)23(33)18-11-10-17(27)13-19(18)28/h10-11,13-16,21-22,29H,3-9,12H2,1-2H3,(H,31,34)/t15-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 518.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 24857347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).