(2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid

C26H27N3O4 — CID 91273007

IUPAC(2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N2CCC[C@H]2C(=O)O)c(C)c1
InChIInChI=1S/C26H27N3O4/c1-15-11-16(2)23(17(3)12-15)28-26(33)27-21-14-19-8-5-4-7-18(19)13-20(21)24(30)29-10-6-9-22(29)25(31)32/h4-5,7-8,11-14,22H,6,9-10H2,1-3H3,(H,31,32)(H2,27,28,33)/t22-/m0/s1
InChIKeyCMUVSIQOBGCCII-QFIPXVFZSA-N
MW445.52 g/mol
LogP5.10
Rot. Bonds4

About (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91273007) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID91273007
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N2CCC[C@H]2C(=O)O)c(C)c1
InChIInChI=1S/C26H27N3O4/c1-15-11-16(2)23(17(3)12-15)28-26(33)27-21-14-19-8-5-4-7-18(19)13-20(21)24(30)29-10-6-9-22(29)25(31)32/h4-5,7-8,11-14,22H,6,9-10H2,1-3H3,(H,31,32)(H2,27,28,33)/t22-/m0/s1
InChIKeyCMUVSIQOBGCCII-QFIPXVFZSA-N
XLogP5.10
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909298
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(2S)-1-(2-methylquinoline-4-carbonyl)piperidine-2-carboxylic acid
CID 92756294
2-iodo-4-oxo-1-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69348352
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
(2R)-1-[4-[4-[(2,6-dimethylphenyl)carbamoylarsanyl]phenyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 173160105

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 91273007) is (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N2CCC[C@H]2C(=O)O)c(C)c1.
What is the InChIKey of (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CMUVSIQOBGCCII-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-15-11-16(2)23(17(3)12-15)28-26(33)27-21-14-19-8-5-4-7-18(19)13-20(21)24(30)29-10-6-9-22(29)25(31)32/h4-5,7-8,11-14,22H,6,9-10H2,1-3H3,(H,31,32)(H2,27,28,33)/t22-/m0/s1.
What are the key properties of (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91273007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).