(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

C26H33F2N5O3 — CID 163969551

IUPAC(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C26H33F2N5O3/c1-15-5-3-4-10-33(15)24(35)13-21(31-23(34)11-17-6-7-17)26(36)30-16(2)25-29-14-22(32-25)19-9-8-18(27)12-20(19)28/h8-9,12,15-17,21H,3-7,10-11,13-14H2,1-2H3,(H,30,36)(H,31,34)/t15-,16-,21-/m0/s1
InChIKeySOUBXSOBLJRMJY-QYWGDWMGSA-N
MW501.58 g/mol
LogP2.75
Rot. Bonds9

About (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (PubChem CID 163969551) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
PubChem CID163969551
Molecular FormulaC26H33F2N5O3
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C26H33F2N5O3/c1-15-5-3-4-10-33(15)24(35)13-21(31-23(34)11-17-6-7-17)26(36)30-16(2)25-29-14-22(32-25)19-9-8-18(27)12-20(19)28/h8-9,12,15-17,21H,3-7,10-11,13-14H2,1-2H3,(H,30,36)(H,31,34)/t15-,16-,21-/m0/s1
InChIKeySOUBXSOBLJRMJY-QYWGDWMGSA-N
XLogP2.75
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The IUPAC name of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (CID 163969551) is (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)C1=NCC(c2ccc(F)cc2F)=N1.
What is the InChIKey of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The InChIKey is SOUBXSOBLJRMJY-QYWGDWMGSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-15-5-3-4-10-33(15)24(35)13-21(31-23(34)11-17-6-7-17)26(36)30-16(2)25-29-14-22(32-25)19-9-8-18(27)12-20(19)28/h8-9,12,15-17,21H,3-7,10-11,13-14H2,1-2H3,(H,30,36)(H,31,34)/t15-,16-,21-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide has a molecular weight of 501.58 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 163969551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).