2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate

C31H40Cl2N4O5 — CID 57098322

IUPAC2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate
SMILESCC(C)COC(=O)CNC(=O)CCC(=O)Nc1cccc([C@@H](CN2CCCC2)NC(=O)C(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C31H40Cl2N4O5/c1-20(2)19-42-30(40)17-34-28(38)11-12-29(39)35-24-8-6-7-23(15-24)27(18-37-13-4-5-14-37)36-31(41)21(3)22-9-10-25(32)26(33)16-22/h6-10,15-16,20-21,27H,4-5,11-14,17-19H2,1-3H3,(H,34,38)(H,35,39)(H,36,41)/t21?,27-/m1/s1
InChIKeyMCIQUXZZAIOLLZ-IAIRZMIISA-N
MW619.59 g/mol
LogP5.08
Rot. Bonds14

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

2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate (PubChem CID 57098322) has the molecular formula C31H40Cl2N4O5 and a molecular weight of 619.59 g/mol. Its IUPAC name is 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate
PubChem CID57098322
Molecular FormulaC31H40Cl2N4O5
Molecular Weight619.59 g/mol
Exact Mass618.24
IUPAC Name2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate
SMILESCC(C)COC(=O)CNC(=O)CCC(=O)Nc1cccc([C@@H](CN2CCCC2)NC(=O)C(C)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C31H40Cl2N4O5/c1-20(2)19-42-30(40)17-34-28(38)11-12-29(39)35-24-8-6-7-23(15-24)27(18-37-13-4-5-14-37)36-31(41)21(3)22-9-10-25(32)26(33)16-22/h6-10,15-16,20-21,27H,4-5,11-14,17-19H2,1-3H3,(H,34,38)(H,35,39)(H,36,41)/t21?,27-/m1/s1
InChIKeyMCIQUXZZAIOLLZ-IAIRZMIISA-N
XLogP5.08
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate 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)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate (CID 57098322) is 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate is CC(C)COC(=O)CNC(=O)CCC(=O)Nc1cccc([C@@H](CN2CCCC2)NC(=O)C(C)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate?
The InChIKey is MCIQUXZZAIOLLZ-IAIRZMIISA-N. The full InChI is InChI=1S/C31H40Cl2N4O5/c1-20(2)19-42-30(40)17-34-28(38)11-12-29(39)35-24-8-6-7-23(15-24)27(18-37-13-4-5-14-37)36-31(41)21(3)22-9-10-25(32)26(33)16-22/h6-10,15-16,20-21,27H,4-5,11-14,17-19H2,1-3H3,(H,34,38)(H,35,39)(H,36,41)/t21?,27-/m1/s1.
What are the key properties of 2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate?
2-methylpropyl 2-[[4-[3-[(1S)-1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate has a molecular weight of 619.59 g/mol, XLogP of 5.08, 14 rotatable bonds, 3 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)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 57098322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).