(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide

C25H30Cl2N4O — CID 67802856

IUPAC(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)N(CCc1cncn1CCc1ccccc1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C25H30Cl2N4O/c1-18(2)24(28)25(32)30(16-20-9-6-10-22(26)23(20)27)14-12-21-15-29-17-31(21)13-11-19-7-4-3-5-8-19/h3-10,15,17-18,24H,11-14,16,28H2,1-2H3/t24-/m0/s1
InChIKeyUKYNGIMXAYMLCP-DEOSSOPVSA-N
MW473.45 g/mol
LogP4.99
Rot. Bonds10

About (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide

(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide (PubChem CID 67802856) has the molecular formula C25H30Cl2N4O and a molecular weight of 473.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide
PubChem CID67802856
Molecular FormulaC25H30Cl2N4O
Molecular Weight473.45 g/mol
Exact Mass472.18
IUPAC Name(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)N(CCc1cncn1CCc1ccccc1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C25H30Cl2N4O/c1-18(2)24(28)25(32)30(16-20-9-6-10-22(26)23(20)27)14-12-21-15-29-17-31(21)13-11-19-7-4-3-5-8-19/h3-10,15,17-18,24H,11-14,16,28H2,1-2H3/t24-/m0/s1
InChIKeyUKYNGIMXAYMLCP-DEOSSOPVSA-N
XLogP4.99
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide (CID 67802856) is (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide is CC(C)[C@H](N)C(=O)N(CCc1cncn1CCc1ccccc1)Cc1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide?
The InChIKey is UKYNGIMXAYMLCP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30Cl2N4O/c1-18(2)24(28)25(32)30(16-20-9-6-10-22(26)23(20)27)14-12-21-15-29-17-31(21)13-11-19-7-4-3-5-8-19/h3-10,15,17-18,24H,11-14,16,28H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide?
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide has a molecular weight of 473.45 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide is sourced from PubChem (CID 67802856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).