3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

C31H39N3O3 — CID 14209584

IUPAC3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCNC(Cc1c(C)cc(OCc2ccccc2)cc1C)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C31H39N3O3/c1-22-18-27(37-21-26-14-9-6-10-15-26)19-23(2)28(22)20-29(32-4)31(36)34-24(3)30(35)33-17-11-16-25-12-7-5-8-13-25/h5-10,12-15,18-19,24,29,32H,11,16-17,20-21H2,1-4H3,(H,33,35)(H,34,36)/t24-,29?/m1/s1
InChIKeyOJUQZDCQNMKNFP-OEXUWWALSA-N
MW501.67 g/mol
LogP4.27
Rot. Bonds13

About 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (PubChem CID 14209584) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
PubChem CID14209584
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCNC(Cc1c(C)cc(OCc2ccccc2)cc1C)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C31H39N3O3/c1-22-18-27(37-21-26-14-9-6-10-15-26)19-23(2)28(22)20-29(32-4)31(36)34-24(3)30(35)33-17-11-16-25-12-7-5-8-13-25/h5-10,12-15,18-19,24,29,32H,11,16-17,20-21H2,1-4H3,(H,33,35)(H,34,36)/t24-,29?/m1/s1
InChIKeyOJUQZDCQNMKNFP-OEXUWWALSA-N
XLogP4.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 70409487
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate
CID 14373516
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14620746
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 10431764
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide
CID 43905383
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14208564
methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
CID 10484818

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The IUPAC name of 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (CID 14209584) is 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.
What is the SMILES notation for 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The canonical SMILES for 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is CNC(Cc1c(C)cc(OCc2ccccc2)cc1C)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1.
What is the InChIKey of 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The InChIKey is OJUQZDCQNMKNFP-OEXUWWALSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-22-18-27(37-21-26-14-9-6-10-15-26)19-23(2)28(22)20-29(32-4)31(36)34-24(3)30(35)33-17-11-16-25-12-7-5-8-13-25/h5-10,12-15,18-19,24,29,32H,11,16-17,20-21H2,1-4H3,(H,33,35)(H,34,36)/t24-,29?/m1/s1.
What are the key properties of 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide has a molecular weight of 501.67 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is sourced from PubChem (CID 14209584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).