methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate

C26H32N4O5 — CID 18339710

IUPACmethyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C26H32N4O5/c1-17-7-4-5-8-21(17)29-26(34)28-20-12-10-19(11-13-20)16-23(31)30-14-6-9-22(30)25(33)27-18(2)15-24(32)35-3/h4-5,7-8,10-13,18,22H,6,9,14-16H2,1-3H3,(H,27,33)(H2,28,29,34)
InChIKeyPOWMHZBNDIYBES-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.24
Rot. Bonds8

About methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate

methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 18339710) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID18339710
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Namemethyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C26H32N4O5/c1-17-7-4-5-8-21(17)29-26(34)28-20-12-10-19(11-13-20)16-23(31)30-14-6-9-22(30)25(33)27-18(2)15-24(32)35-3/h4-5,7-8,10-13,18,22H,6,9,14-16H2,1-3H3,(H,27,33)(H2,28,29,34)
InChIKeyPOWMHZBNDIYBES-UHFFFAOYSA-N
XLogP3.24
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 143818662
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871473
3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871435
(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768791
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 142036537
ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate
CID 91036946
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 23647484

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate (CID 18339710) is methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)CC(C)NC(=O)C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.
What is the InChIKey of methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is POWMHZBNDIYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-17-7-4-5-8-21(17)29-26(34)28-20-12-10-19(11-13-20)16-23(31)30-14-6-9-22(30)25(33)27-18(2)15-24(32)35-3/h4-5,7-8,10-13,18,22H,6,9,14-16H2,1-3H3,(H,27,33)(H2,28,29,34).
What are the key properties of methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate?
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 480.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 18339710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).