[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

C35H41NO10 — CID 132531540

IUPAC[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO10/c1-35(2,3)46-34(39)36-24(15-13-21-11-9-8-10-12-21)33(38)45-26-18-22(14-16-25(26)40-4)17-23-20-44-27-19-28(41-5)31(42-6)32(43-7)29(27)30(23)37/h8-12,14,16,18-19,23-24H,13,15,17,20H2,1-7H3,(H,36,39)
InChIKeyPNNGSQDCVATIGZ-UHFFFAOYSA-N
MW635.71 g/mol
LogP5.59
Rot. Bonds12

About [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate

[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (PubChem CID 132531540) has the molecular formula C35H41NO10 and a molecular weight of 635.71 g/mol. Its IUPAC name is [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
PubChem CID132531540
Molecular FormulaC35H41NO10
Molecular Weight635.71 g/mol
Exact Mass635.27
IUPAC Name[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO10/c1-35(2,3)46-34(39)36-24(15-13-21-11-9-8-10-12-21)33(38)45-26-18-22(14-16-25(26)40-4)17-23-20-44-27-19-28(41-5)31(42-6)32(43-7)29(27)30(23)37/h8-12,14,16,18-19,23-24H,13,15,17,20H2,1-7H3,(H,36,39)
InChIKeyPNNGSQDCVATIGZ-UHFFFAOYSA-N
XLogP5.59
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate with MolForge

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Related Compounds

[2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 159728650
tert-butyl N-[(1S)-1-[(3R,5S)-5-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
CID 54565524
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-2-yl)anilino]pentan-2-yl]carbamate
CID 170854646
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The IUPAC name of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate (CID 132531540) is [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate.
What is the SMILES notation for [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The canonical SMILES for [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)C(CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
The InChIKey is PNNGSQDCVATIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO10/c1-35(2,3)46-34(39)36-24(15-13-21-11-9-8-10-12-21)33(38)45-26-18-22(14-16-25(26)40-4)17-23-20-44-27-19-28(41-5)31(42-6)32(43-7)29(27)30(23)37/h8-12,14,16,18-19,23-24H,13,15,17,20H2,1-7H3,(H,36,39).
What are the key properties of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate?
[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate has a molecular weight of 635.71 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate is sourced from PubChem (CID 132531540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).