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

C23H26N2O7 — CID 44581320

IUPAC(3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOCOc1cc(OC)ccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C23H26N2O7/c1-30-14-32-20-13-16(31-2)8-9-17(20)19(26)10-11-21(27)25-18(22(28)23(24)29)12-15-6-4-3-5-7-15/h3-9,13,18H,10-12,14H2,1-2H3,(H2,24,29)(H,25,27)/t18-/m0/s1
InChIKeyXKLJOWJKMRSCSS-SFHVURJKSA-N
MW442.47 g/mol
LogP1.42
Rot. Bonds13

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

(3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581320) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581320
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name(3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOCOc1cc(OC)ccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C23H26N2O7/c1-30-14-32-20-13-16(31-2)8-9-17(20)19(26)10-11-21(27)25-18(22(28)23(24)29)12-15-6-4-3-5-7-15/h3-9,13,18H,10-12,14H2,1-2H3,(H2,24,29)(H,25,27)/t18-/m0/s1
InChIKeyXKLJOWJKMRSCSS-SFHVURJKSA-N
XLogP1.42
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2902442
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-methoxyphenyl)-4-oxobutanamide
CID 44581195
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-(methoxymethoxy)phenyl)-4-oxobutanamide
CID 44581282
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,5-dimethoxyphenyl)-4-oxobutanamide
CID 44581360
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231058
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231148
7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 53231149
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2563347
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate
CID 3269483
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enamide
CID 5770961
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide
CID 5770965
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxobut-2-enamide
CID 5770966

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581320) is (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COCOc1cc(OC)ccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is XKLJOWJKMRSCSS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-30-14-32-20-13-16(31-2)8-9-17(20)19(26)10-11-21(27)25-18(22(28)23(24)29)12-15-6-4-3-5-7-15/h3-9,13,18H,10-12,14H2,1-2H3,(H2,24,29)(H,25,27)/t18-/m0/s1.
What are the key properties of (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 442.47 g/mol, XLogP of 1.42, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[4-methoxy-2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).