N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

C26H30ClN5O — CID 57493948

IUPACN-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
SMILESCC[C@H](C)[C@@H](CNCc1cccc(Cl)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H30ClN5O/c1-3-19(2)25(16-29-14-22-5-4-6-23(27)11-22)31-26(33)12-24-15-30-18-32(24)17-21-9-7-20(13-28)8-10-21/h4-11,15,18-19,25,29H,3,12,14,16-17H2,1-2H3,(H,31,33)/t19-,25+/m0/s1
InChIKeyLIYODPIDDDIWTN-UQBPGWFLSA-N
MW464.01 g/mol
LogP4.32
Rot. Bonds11

About N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 57493948) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
PubChem CID57493948
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC NameN-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
SMILESCC[C@H](C)[C@@H](CNCc1cccc(Cl)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H30ClN5O/c1-3-19(2)25(16-29-14-22-5-4-6-23(27)11-22)31-26(33)12-24-15-30-18-32(24)17-21-9-7-20(13-28)8-10-21/h4-11,15,18-19,25,29H,3,12,14,16-17H2,1-2H3,(H,31,33)/t19-,25+/m0/s1
InChIKeyLIYODPIDDDIWTN-UQBPGWFLSA-N
XLogP4.32
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 57493948) is N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is CC[C@H](C)[C@@H](CNCc1cccc(Cl)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The InChIKey is LIYODPIDDDIWTN-UQBPGWFLSA-N. The full InChI is InChI=1S/C26H30ClN5O/c1-3-19(2)25(16-29-14-22-5-4-6-23(27)11-22)31-26(33)12-24-15-30-18-32(24)17-21-9-7-20(13-28)8-10-21/h4-11,15,18-19,25,29H,3,12,14,16-17H2,1-2H3,(H,31,33)/t19-,25+/m0/s1.
What are the key properties of N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 464.01 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[(3-chlorophenyl)methylamino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 57493948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).