N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C29H36ClN5O4 — CID 118704759

IUPACN-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C29H36ClN5O4/c1-18(2)39-26-12-11-22(14-24(26)30)29(38)32-23(15-31-27(37)17-34(4)5)13-20-7-9-21(10-8-20)25-16-35(6)28(33-25)19(3)36/h7-12,14,16,18,23H,13,15,17H2,1-6H3,(H,31,37)(H,32,38)/t23-/m0/s1
InChIKeyVHBJNUOZEQTSNN-QHCPKHFHSA-N
MW554.09 g/mol
LogP3.75
Rot. Bonds12

About N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 118704759) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
PubChem CID118704759
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC NameN-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C29H36ClN5O4/c1-18(2)39-26-12-11-22(14-24(26)30)29(38)32-23(15-31-27(37)17-34(4)5)13-20-7-9-21(10-8-20)25-16-35(6)28(33-25)19(3)36/h7-12,14,16,18,23H,13,15,17H2,1-6H3,(H,31,37)(H,32,38)/t23-/m0/s1
InChIKeyVHBJNUOZEQTSNN-QHCPKHFHSA-N
XLogP3.75
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 118704759) is N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.
What is the InChIKey of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The InChIKey is VHBJNUOZEQTSNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36ClN5O4/c1-18(2)39-26-12-11-22(14-24(26)30)29(38)32-23(15-31-27(37)17-34(4)5)13-20-7-9-21(10-8-20)25-16-35(6)28(33-25)19(3)36/h7-12,14,16,18,23H,13,15,17H2,1-6H3,(H,31,37)(H,32,38)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 554.09 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 118704759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).