3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid

C25H28N4O6 — CID 176980915

IUPAC3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc(CNC(=O)[C@H]3CCN(C(=O)CC(=O)O)C3)cc2)c1C
InChIInChI=1S/C25H28N4O6/c1-15-20(16(2)30)4-3-5-21(15)28-25(35)27-19-8-6-17(7-9-19)13-26-24(34)18-10-11-29(14-18)22(31)12-23(32)33/h3-9,18H,10-14H2,1-2H3,(H,26,34)(H,32,33)(H2,27,28,35)/t18-/m0/s1
InChIKeyWREOBKCOPQHZOC-SFHVURJKSA-N
MW480.52 g/mol
LogP2.78
Rot. Bonds8

About 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid

3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid (PubChem CID 176980915) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid
PubChem CID176980915
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc(CNC(=O)[C@H]3CCN(C(=O)CC(=O)O)C3)cc2)c1C
InChIInChI=1S/C25H28N4O6/c1-15-20(16(2)30)4-3-5-21(15)28-25(35)27-19-8-6-17(7-9-19)13-26-24(34)18-10-11-29(14-18)22(31)12-23(32)33/h3-9,18H,10-14H2,1-2H3,(H,26,34)(H,32,33)(H2,27,28,35)/t18-/m0/s1
InChIKeyWREOBKCOPQHZOC-SFHVURJKSA-N
XLogP2.78
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid
CID 176980965
N-[(4-acetamidophenyl)methyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 24628963
N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607859
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
N-benzyl-1-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25494160
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
(3S)-1-N-(4-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 51508259
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
1-(2-chlorobenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50804467
(3S)-1-acetyl-N-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 100853149

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid (CID 176980915) is 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid is CC(=O)c1cccc(NC(=O)Nc2ccc(CNC(=O)[C@H]3CCN(C(=O)CC(=O)O)C3)cc2)c1C.
What is the InChIKey of 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
The InChIKey is WREOBKCOPQHZOC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-15-20(16(2)30)4-3-5-21(15)28-25(35)27-19-8-6-17(7-9-19)13-26-24(34)18-10-11-29(14-18)22(31)12-23(32)33/h3-9,18H,10-14H2,1-2H3,(H,26,34)(H,32,33)(H2,27,28,35)/t18-/m0/s1.
What are the key properties of 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid has a molecular weight of 480.52 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 176980915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).