2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride

C31H41Cl3N4O5 — CID 10146295

IUPAC2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride
SMILESCC(C)COC(=O)CNC(=O)CCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIInChI=1S/C31H40Cl2N4O5.ClH/c1-21(2)20-42-31(41)18-34-28(38)11-12-29(39)35-24-8-6-7-23(17-24)27(19-37-13-4-5-14-37)36(3)30(40)16-22-9-10-25(32)26(33)15-22;/h6-10,15,17,21,27H,4-5,11-14,16,18-20H2,1-3H3,(H,34,38)(H,35,39);1H/t27-;/m1./s1
InChIKeyJIEJVORVZFFPMH-HZPIKELBSA-N
MW656.05 g/mol
LogP5.29
Rot. Bonds14

About 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride

2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride (PubChem CID 10146295) has the molecular formula C31H41Cl3N4O5 and a molecular weight of 656.05 g/mol. Its IUPAC name is 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Name2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride
PubChem CID10146295
Molecular FormulaC31H41Cl3N4O5
Molecular Weight656.05 g/mol
Exact Mass654.21
IUPAC Name2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride
SMILESCC(C)COC(=O)CNC(=O)CCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIInChI=1S/C31H40Cl2N4O5.ClH/c1-21(2)20-42-31(41)18-34-28(38)11-12-29(39)35-24-8-6-7-23(17-24)27(19-37-13-4-5-14-37)36(3)30(40)16-22-9-10-25(32)26(33)15-22;/h6-10,15,17,21,27H,4-5,11-14,16,18-20H2,1-3H3,(H,34,38)(H,35,39);1H/t27-;/m1./s1
InChIKeyJIEJVORVZFFPMH-HZPIKELBSA-N
XLogP5.29
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.05
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride?
The IUPAC name of 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride (CID 10146295) is 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride?
The canonical SMILES for 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride is CC(C)COC(=O)CNC(=O)CCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl.
What is the InChIKey of 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride?
The InChIKey is JIEJVORVZFFPMH-HZPIKELBSA-N. The full InChI is InChI=1S/C31H40Cl2N4O5.ClH/c1-21(2)20-42-31(41)18-34-28(38)11-12-29(39)35-24-8-6-7-23(17-24)27(19-37-13-4-5-14-37)36(3)30(40)16-22-9-10-25(32)26(33)15-22;/h6-10,15,17,21,27H,4-5,11-14,16,18-20H2,1-3H3,(H,34,38)(H,35,39);1H/t27-;/m1./s1.
What are the key properties of 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride?
2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride has a molecular weight of 656.05 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 10146295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).