[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C29H31N3O7 — CID 162758980

IUPAC[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccc(C(=C(C)NC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OC(C)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H31N3O7/c1-17(25(20-7-11-22(36-4)12-8-20)21-9-13-23(37-5)14-10-21)31-28(34)18(2)32-29(35)26-27(39-19(3)33)24(38-6)15-16-30-26/h7-16,18H,1-6H3,(H,31,34)(H,32,35)/t18-/m0/s1
InChIKeyQLQMMJKLXQWGAC-SFHVURJKSA-N
MW533.58 g/mol
LogP3.75
Rot. Bonds10

About [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 162758980) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID162758980
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccc(C(=C(C)NC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OC(C)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H31N3O7/c1-17(25(20-7-11-22(36-4)12-8-20)21-9-13-23(37-5)14-10-21)31-28(34)18(2)32-29(35)26-27(39-19(3)33)24(38-6)15-16-30-26/h7-16,18H,1-6H3,(H,31,34)(H,32,35)/t18-/m0/s1
InChIKeyQLQMMJKLXQWGAC-SFHVURJKSA-N
XLogP3.75
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate with MolForge

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Related Compounds

[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758704
[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758675
[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
CID 162758758
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 162758671
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
[2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 177338305
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162758886
[4-methoxy-2-[[(2S)-1-(3-methylbutan-2-ylamino)-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162758923
[(2S,3R)-2-(4-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462411
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759008

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 162758980) is [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccc(C(=C(C)NC(=O)[C@H](C)NC(=O)c2nccc(OC)c2OC(C)=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is QLQMMJKLXQWGAC-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-17(25(20-7-11-22(36-4)12-8-20)21-9-13-23(37-5)14-10-21)31-28(34)18(2)32-29(35)26-27(39-19(3)33)24(38-6)15-16-30-26/h7-16,18H,1-6H3,(H,31,34)(H,32,35)/t18-/m0/s1.
What are the key properties of [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 533.58 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 162758980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).