(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one

C31H34Cl2N6O2 — CID 143726464

IUPAC(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C(CCCn2cncn2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C31H34Cl2N6O2/c1-21-17-39(31(41)29(34)15-25-10-11-26(32)16-28(25)33)27(7-4-12-37-20-35-19-36-37)18-38(21)30(40)14-22-8-9-23-5-2-3-6-24(23)13-22/h2-3,5-6,8-11,13,16,19-21,27,29H,4,7,12,14-15,17-18,34H2,1H3/t21-,27?,29-/m1/s1
InChIKeySVMPJZUEEQLVKA-NGHDGIJDSA-N
MW593.56 g/mol
LogP4.76
Rot. Bonds9

About (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one (PubChem CID 143726464) has the molecular formula C31H34Cl2N6O2 and a molecular weight of 593.56 g/mol. Its IUPAC name is (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one
PubChem CID143726464
Molecular FormulaC31H34Cl2N6O2
Molecular Weight593.56 g/mol
Exact Mass592.21
IUPAC Name(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C(CCCn2cncn2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C31H34Cl2N6O2/c1-21-17-39(31(41)29(34)15-25-10-11-26(32)16-28(25)33)27(7-4-12-37-20-35-19-36-37)18-38(21)30(40)14-22-8-9-23-5-2-3-6-24(23)13-22/h2-3,5-6,8-11,13,16,19-21,27,29H,4,7,12,14-15,17-18,34H2,1H3/t21-,27?,29-/m1/s1
InChIKeySVMPJZUEEQLVKA-NGHDGIJDSA-N
XLogP4.76
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one (CID 143726464) is (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C(CCCn2cncn2)CN1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?
The InChIKey is SVMPJZUEEQLVKA-NGHDGIJDSA-N. The full InChI is InChI=1S/C31H34Cl2N6O2/c1-21-17-39(31(41)29(34)15-25-10-11-26(32)16-28(25)33)27(7-4-12-37-20-35-19-36-37)18-38(21)30(40)14-22-8-9-23-5-2-3-6-24(23)13-22/h2-3,5-6,8-11,13,16,19-21,27,29H,4,7,12,14-15,17-18,34H2,1H3/t21-,27?,29-/m1/s1.
What are the key properties of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one has a molecular weight of 593.56 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[(5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 143726464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).