methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C31H33N5O7 — CID 139974639

IUPACmethyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H33N5O7/c1-42-29(39)26(35-31(41)43-20-22-11-6-3-7-12-22)18-32-28(38)23-15-27(37)36(19-23)25-14-8-13-24(16-25)34-30(40)33-17-21-9-4-2-5-10-21/h2-14,16,23,26H,15,17-20H2,1H3,(H,32,38)(H,35,41)(H2,33,34,40)/t23?,26-/m0/s1
InChIKeyLBEZJBJDPXIWPO-NASUQTAISA-N
MW587.63 g/mol
LogP2.95
Rot. Bonds11

About methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 139974639) has the molecular formula C31H33N5O7 and a molecular weight of 587.63 g/mol. Its IUPAC name is methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID139974639
Molecular FormulaC31H33N5O7
Molecular Weight587.63 g/mol
Exact Mass587.24
IUPAC Namemethyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H33N5O7/c1-42-29(39)26(35-31(41)43-20-22-11-6-3-7-12-22)18-32-28(38)23-15-27(37)36(19-23)25-14-8-13-24(16-25)34-30(40)33-17-21-9-4-2-5-10-21/h2-14,16,23,26H,15,17-20H2,1H3,(H,32,38)(H,35,41)(H2,33,34,40)/t23?,26-/m0/s1
InChIKeyLBEZJBJDPXIWPO-NASUQTAISA-N
XLogP2.95
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

(3R)-1-(3-acetamidophenyl)-N-benzyl-5-oxopyrrolidine-3-carboxamide
CID 92727126
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
methyl 2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoate
CID 42650262
(3R)-1-(3-acetamidophenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727160
(3R)-1-(3-acetamidophenyl)-N-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727158
1-(3-acetamidophenyl)-N-[(4-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 50838280
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591846
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
(3S)-5-oxo-1-[3-[(2-phenylacetyl)amino]phenyl]pyrrolidine-3-carboxylic acid
CID 95121101
N-benzyl-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46585682
1-(3-acetamidophenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113189009
5-oxo-1-[3-(propanoylamino)phenyl]pyrrolidine-3-carboxylic acid
CID 50874012

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 139974639) is methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CNC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LBEZJBJDPXIWPO-NASUQTAISA-N. The full InChI is InChI=1S/C31H33N5O7/c1-42-29(39)26(35-31(41)43-20-22-11-6-3-7-12-22)18-32-28(38)23-15-27(37)36(19-23)25-14-8-13-24(16-25)34-30(40)33-17-21-9-4-2-5-10-21/h2-14,16,23,26H,15,17-20H2,1H3,(H,32,38)(H,35,41)(H2,33,34,40)/t23?,26-/m0/s1.
What are the key properties of methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 587.63 g/mol, XLogP of 2.95, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 139974639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).