(3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

C29H30N2O6 — CID 44581234

IUPAC(3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C29H30N2O6/c1-36-20-37-26-15-9-8-14-23(26)25(32)16-17-27(33)31-24(18-21-10-4-2-5-11-21)28(34)29(35)30-19-22-12-6-3-7-13-22/h2-15,24H,16-20H2,1H3,(H,30,35)(H,31,33)/t24-/m0/s1
InChIKeyHIQLITDIBWMUMR-DEOSSOPVSA-N
MW502.57 g/mol
LogP3.25
Rot. Bonds14

About (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

(3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581234) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581234
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C29H30N2O6/c1-36-20-37-26-15-9-8-14-23(26)25(32)16-17-27(33)31-24(18-21-10-4-2-5-11-21)28(34)29(35)30-19-22-12-6-3-7-13-22/h2-15,24H,16-20H2,1H3,(H,30,35)(H,31,33)/t24-/m0/s1
InChIKeyHIQLITDIBWMUMR-DEOSSOPVSA-N
XLogP3.25
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide with MolForge

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Related Compounds

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CID 44270882
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CID 4797003
N-(1-benzylpiperidin-4-yl)-2-ethoxybenzamide
CID 8181355
N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 16288497
2-methoxy-N-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 25161633
N-(4-Benzoylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 10252803
4-Phenyl-4-(3-(2-methoxyphenyl)-3-oxo-2-azaprop-1-yl)cyclohexanone
CID 10268705
{4-[(2-Methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl}-carbamic acid allyl ester
CID 10387528
N-[4-(3-Allyl-ureido)-1-phenyl-cyclohexylmethyl]-2-methoxy-benzamide
CID 18009423
2-Methoxy-N-(1-phenyl-4-phenylacetylamino-cyclohexylmethyl)-benzamide
CID 18009426
{4-[(2-Methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl}-carbamic acid methyl ester
CID 18009449
N-(4-Acetylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 18009467

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581234) is (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is HIQLITDIBWMUMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-36-20-37-26-15-9-8-14-23(26)25(32)16-17-27(33)31-24(18-21-10-4-2-5-11-21)28(34)29(35)30-19-22-12-6-3-7-13-22/h2-15,24H,16-20H2,1H3,(H,30,35)(H,31,33)/t24-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 502.57 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).