(2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide

C29H37N3O2 — CID 10253693

IUPAC(2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide
SMILESCC[C@@H](CNc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H37N3O2/c1-5-24(20-30-25-14-16-27(34-4)17-15-25)32-29(33)28(18-21(2)3)31-26-13-9-12-23(19-26)22-10-7-6-8-11-22/h6-17,19,21,24,28,30-31H,5,18,20H2,1-4H3,(H,32,33)/t24-,28-/m0/s1
InChIKeyRZCCBJCFXLKATA-CUBQBAPOSA-N
MW459.63 g/mol
LogP6.20
Rot. Bonds12

About (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide

(2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide (PubChem CID 10253693) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide
PubChem CID10253693
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide
SMILESCC[C@@H](CNc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H37N3O2/c1-5-24(20-30-25-14-16-27(34-4)17-15-25)32-29(33)28(18-21(2)3)31-26-13-9-12-23(19-26)22-10-7-6-8-11-22/h6-17,19,21,24,28,30-31H,5,18,20H2,1-4H3,(H,32,33)/t24-,28-/m0/s1
InChIKeyRZCCBJCFXLKATA-CUBQBAPOSA-N
XLogP6.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2,5-dione
CID 5288679
Para-methoxybutyryl fentanyl
CID 118796493
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
CID 4880035
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 14
CID 11261516
Succinamide peptidomimetic, 31
CID 11283547
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(4-phenylphenyl)formamido]propanamide
CID 11306593
Succinamide peptidomimetic, 30
CID 11387157
Succinamide peptidomimetic, 29
CID 11478637
(2S)-4-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]butanamide
CID 23648314
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide (CID 10253693) is (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide is CC[C@@H](CNc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide?
The InChIKey is RZCCBJCFXLKATA-CUBQBAPOSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-5-24(20-30-25-14-16-27(34-4)17-15-25)32-29(33)28(18-21(2)3)31-26-13-9-12-23(19-26)22-10-7-6-8-11-22/h6-17,19,21,24,28,30-31H,5,18,20H2,1-4H3,(H,32,33)/t24-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide?
(2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide has a molecular weight of 459.63 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide is sourced from PubChem (CID 10253693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).