3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide

C32H34Cl2N6O3 — CID 143726495

IUPAC3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C(CCC(=O)Nc2ncc[nH]2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C32H34Cl2N6O3/c1-20-18-40(31(43)28(35)16-24-8-9-25(33)17-27(24)34)26(10-11-29(41)38-32-36-12-13-37-32)19-39(20)30(42)15-21-6-7-22-4-2-3-5-23(22)14-21/h2-9,12-14,17,20,26,28H,10-11,15-16,18-19,35H2,1H3,(H2,36,37,38,41)/t20-,26?,28-/m1/s1
InChIKeyVFYKLDKTBDYCKN-ADAUFOETSA-N
MW621.57 g/mol
LogP4.83
Rot. Bonds9

About 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide

3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide (PubChem CID 143726495) has the molecular formula C32H34Cl2N6O3 and a molecular weight of 621.57 g/mol. Its IUPAC name is 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide
PubChem CID143726495
Molecular FormulaC32H34Cl2N6O3
Molecular Weight621.57 g/mol
Exact Mass620.21
IUPAC Name3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C(CCC(=O)Nc2ncc[nH]2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C32H34Cl2N6O3/c1-20-18-40(31(43)28(35)16-24-8-9-25(33)17-27(24)34)26(10-11-29(41)38-32-36-12-13-37-32)19-39(20)30(42)15-21-6-7-22-4-2-3-5-23(22)14-21/h2-9,12-14,17,20,26,28H,10-11,15-16,18-19,35H2,1H3,(H2,36,37,38,41)/t20-,26?,28-/m1/s1
InChIKeyVFYKLDKTBDYCKN-ADAUFOETSA-N
XLogP4.83
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.57
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide?
The IUPAC name of 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide (CID 143726495) is 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide.
What is the SMILES notation for 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide?
The canonical SMILES for 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide is C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C(CCC(=O)Nc2ncc[nH]2)CN1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide?
The InChIKey is VFYKLDKTBDYCKN-ADAUFOETSA-N. The full InChI is InChI=1S/C32H34Cl2N6O3/c1-20-18-40(31(43)28(35)16-24-8-9-25(33)17-27(24)34)26(10-11-29(41)38-32-36-12-13-37-32)19-39(20)30(42)15-21-6-7-22-4-2-3-5-23(22)14-21/h2-9,12-14,17,20,26,28H,10-11,15-16,18-19,35H2,1H3,(H2,36,37,38,41)/t20-,26?,28-/m1/s1.
What are the key properties of 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide?
3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide has a molecular weight of 621.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide is sourced from PubChem (CID 143726495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).