N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide

C30H43Cl2N5O2 — CID 24740419

IUPACN-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide
SMILESCc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C30H43Cl2N5O2/c1-20(2)17-27(34-28(38)11-12-35(5)6)25-10-7-22(4)33-29(25)36-13-15-37(16-14-36)30(39)21(3)18-23-8-9-24(31)19-26(23)32/h7-10,19-21,27H,11-18H2,1-6H3,(H,34,38)/t21-,27-/m1/s1
InChIKeyGLNBATBKCBLDAT-JIPXPUAJSA-N
MW576.61 g/mol
LogP5.38
Rot. Bonds11

About N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide

N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide (PubChem CID 24740419) has the molecular formula C30H43Cl2N5O2 and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide
PubChem CID24740419
Molecular FormulaC30H43Cl2N5O2
Molecular Weight576.61 g/mol
Exact Mass575.28
IUPAC NameN-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide
SMILESCc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C30H43Cl2N5O2/c1-20(2)17-27(34-28(38)11-12-35(5)6)25-10-7-22(4)33-29(25)36-13-15-37(16-14-36)30(39)21(3)18-23-8-9-24(31)19-26(23)32/h7-10,19-21,27H,11-18H2,1-6H3,(H,34,38)/t21-,27-/m1/s1
InChIKeyGLNBATBKCBLDAT-JIPXPUAJSA-N
XLogP5.38
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide (CID 24740419) is N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide is Cc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1.
What is the InChIKey of N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The InChIKey is GLNBATBKCBLDAT-JIPXPUAJSA-N. The full InChI is InChI=1S/C30H43Cl2N5O2/c1-20(2)17-27(34-28(38)11-12-35(5)6)25-10-7-22(4)33-29(25)36-13-15-37(16-14-36)30(39)21(3)18-23-8-9-24(31)19-26(23)32/h7-10,19-21,27H,11-18H2,1-6H3,(H,34,38)/t21-,27-/m1/s1.
What are the key properties of N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide has a molecular weight of 576.61 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-3-methylbutyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 24740419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).