2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C27H34N4O5 — CID 20794072

IUPAC2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C27H34N4O5/c1-3-4-9-22(26(34)35)29-25(33)23-11-7-16-31(23)24(32)17-19-12-14-20(15-13-19)28-27(36)30-21-10-6-5-8-18(21)2/h5-6,8,10,12-15,22-23H,3-4,7,9,11,16-17H2,1-2H3,(H,29,33)(H,34,35)(H2,28,30,36)
InChIKeyVZUAJSIFXIWEEF-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.93
Rot. Bonds10

About 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 20794072) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID20794072
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C27H34N4O5/c1-3-4-9-22(26(34)35)29-25(33)23-11-7-16-31(23)24(32)17-19-12-14-20(15-13-19)28-27(36)30-21-10-6-5-8-18(21)2/h5-6,8,10,12-15,22-23H,3-4,7,9,11,16-17H2,1-2H3,(H,29,33)(H,34,35)(H2,28,30,36)
InChIKeyVZUAJSIFXIWEEF-UHFFFAOYSA-N
XLogP3.93
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 142036537
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647495
ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate
CID 91036946
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(pentanoylamino)propanoyl]amino]-4-oxobutanoic acid
CID 23647489
(2S)-2-[[(2S)-1-(4-acetylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 91208627
3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871473
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768791
3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871435

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 20794072) is 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)C1CCCN1C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)O.
What is the InChIKey of 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is VZUAJSIFXIWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-3-4-9-22(26(34)35)29-25(33)23-11-7-16-31(23)24(32)17-19-12-14-20(15-13-19)28-27(36)30-21-10-6-5-8-18(21)2/h5-6,8,10,12-15,22-23H,3-4,7,9,11,16-17H2,1-2H3,(H,29,33)(H,34,35)(H2,28,30,36).
What are the key properties of 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 494.59 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 20794072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).