(2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide

C26H27ClFN5O4 — CID 58678212

IUPAC(2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27ClFN5O4/c27-18-3-6-23(22(11-18)32-26(36)21(29)12-20-13-30-15-31-20)37-14-24(34)33-9-7-17(8-10-33)25(35)16-1-4-19(28)5-2-16/h1-6,11,13,15,17,21H,7-10,12,14,29H2,(H,30,31)(H,32,36)/t21-/m0/s1
InChIKeyUTQQFHWHKDDGOX-NRFANRHFSA-N
MW527.98 g/mol
LogP3.21
Rot. Bonds9

About (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 58678212) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID58678212
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name(2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27ClFN5O4/c27-18-3-6-23(22(11-18)32-26(36)21(29)12-20-13-30-15-31-20)37-14-24(34)33-9-7-17(8-10-33)25(35)16-1-4-19(28)5-2-16/h1-6,11,13,15,17,21H,7-10,12,14,29H2,(H,30,31)(H,32,36)/t21-/m0/s1
InChIKeyUTQQFHWHKDDGOX-NRFANRHFSA-N
XLogP3.21
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide (CID 58678212) is (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide is N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is UTQQFHWHKDDGOX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c27-18-3-6-23(22(11-18)32-26(36)21(29)12-20-13-30-15-31-20)37-14-24(34)33-9-7-17(8-10-33)25(35)16-1-4-19(28)5-2-16/h1-6,11,13,15,17,21H,7-10,12,14,29H2,(H,30,31)(H,32,36)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 527.98 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 58678212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).