(2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid

C27H32N2O7 — CID 91473762

IUPAC(2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid
SMILESCc1cc(C)cc(NC(=O)CC(C[C@@H](C(=O)O)N(Oc2ccccc2)C(=O)C2CCCC2)C(=O)O)c1
InChIInChI=1S/C27H32N2O7/c1-17-12-18(2)14-21(13-17)28-24(30)16-20(26(32)33)15-23(27(34)35)29(25(31)19-8-6-7-9-19)36-22-10-4-3-5-11-22/h3-5,10-14,19-20,23H,6-9,15-16H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)/t20?,23-/m0/s1
InChIKeyOYMIYIZLNFTTRO-AKRCKQFNSA-N
MW496.56 g/mol
LogP4.19
Rot. Bonds11

About (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid

(2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid (PubChem CID 91473762) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid
PubChem CID91473762
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid
SMILESCc1cc(C)cc(NC(=O)CC(C[C@@H](C(=O)O)N(Oc2ccccc2)C(=O)C2CCCC2)C(=O)O)c1
InChIInChI=1S/C27H32N2O7/c1-17-12-18(2)14-21(13-17)28-24(30)16-20(26(32)33)15-23(27(34)35)29(25(31)19-8-6-7-9-19)36-22-10-4-3-5-11-22/h3-5,10-14,19-20,23H,6-9,15-16H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)/t20?,23-/m0/s1
InChIKeyOYMIYIZLNFTTRO-AKRCKQFNSA-N
XLogP4.19
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid?
The IUPAC name of (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid (CID 91473762) is (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid?
The canonical SMILES for (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid is Cc1cc(C)cc(NC(=O)CC(C[C@@H](C(=O)O)N(Oc2ccccc2)C(=O)C2CCCC2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid?
The InChIKey is OYMIYIZLNFTTRO-AKRCKQFNSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-17-12-18(2)14-21(13-17)28-24(30)16-20(26(32)33)15-23(27(34)35)29(25(31)19-8-6-7-9-19)36-22-10-4-3-5-11-22/h3-5,10-14,19-20,23H,6-9,15-16H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)/t20?,23-/m0/s1.
What are the key properties of (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid?
(2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid has a molecular weight of 496.56 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopentanecarbonyl(phenoxy)amino]-4-[2-(3,5-dimethylanilino)-2-oxoethyl]pentanedioic acid is sourced from PubChem (CID 91473762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).