dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate

C31H44N2O7 — CID 73347981

IUPACdimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate
SMILESCCn1c(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H44N2O7/c1-10-31(11-2,21-13-15-24(20(4)17-21)40-19-26(34)30(5,6)7)25-16-14-23(33(25)12-3)28(36)32-22(29(37)39-9)18-27(35)38-8/h13-17,22H,10-12,18-19H2,1-9H3,(H,32,36)/t22-/m0/s1
InChIKeyQJWNPMSPLLHKMZ-QFIPXVFZSA-N
MW556.70 g/mol
LogP4.75
Rot. Bonds13

About dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate

dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate (PubChem CID 73347981) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate
PubChem CID73347981
Molecular FormulaC31H44N2O7
Molecular Weight556.70 g/mol
Exact Mass556.31
IUPAC Namedimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate
SMILESCCn1c(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H44N2O7/c1-10-31(11-2,21-13-15-24(20(4)17-21)40-19-26(34)30(5,6)7)25-16-14-23(33(25)12-3)28(36)32-22(29(37)39-9)18-27(35)38-8/h13-17,22H,10-12,18-19H2,1-9H3,(H,32,36)/t22-/m0/s1
InChIKeyQJWNPMSPLLHKMZ-QFIPXVFZSA-N
XLogP4.75
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate (CID 73347981) is dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate is CCn1c(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate?
The InChIKey is QJWNPMSPLLHKMZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-10-31(11-2,21-13-15-24(20(4)17-21)40-19-26(34)30(5,6)7)25-16-14-23(33(25)12-3)28(36)32-22(29(37)39-9)18-27(35)38-8/h13-17,22H,10-12,18-19H2,1-9H3,(H,32,36)/t22-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate?
dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate has a molecular weight of 556.70 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 73347981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).