methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate

C39H42N2O8 — CID 121347575

IUPACmethyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(C(=O)NC2CCOc3ccccc32)cc(-c2cccc([C@@H](CO)NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C39H42N2O8/c1-39(2,3)49-38(45)41-33(23-42)27-12-9-11-26(20-27)29-18-25(24-48-34-14-7-5-10-28(34)22-36(43)46-4)19-30(21-29)37(44)40-32-16-17-47-35-15-8-6-13-31(32)35/h5-15,18-21,32-33,42H,16-17,22-24H2,1-4H3,(H,40,44)(H,41,45)/t32?,33-/m1/s1
InChIKeyCWVCMOJEMJQYFO-ZHZZGXISSA-N
MW666.77 g/mol
LogP6.46
Rot. Bonds11

About methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate

methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate (PubChem CID 121347575) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
PubChem CID121347575
Molecular FormulaC39H42N2O8
Molecular Weight666.77 g/mol
Exact Mass666.29
IUPAC Namemethyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(C(=O)NC2CCOc3ccccc32)cc(-c2cccc([C@@H](CO)NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C39H42N2O8/c1-39(2,3)49-38(45)41-33(23-42)27-12-9-11-26(20-27)29-18-25(24-48-34-14-7-5-10-28(34)22-36(43)46-4)19-30(21-29)37(44)40-32-16-17-47-35-15-8-6-13-31(32)35/h5-15,18-21,32-33,42H,16-17,22-24H2,1-4H3,(H,40,44)(H,41,45)/t32?,33-/m1/s1
InChIKeyCWVCMOJEMJQYFO-ZHZZGXISSA-N
XLogP6.46
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid
CID 123305258
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608
tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
CID 172524590
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
N-(3,4-dihydro-2H-chromen-4-yl)-3-methoxy-4-methylbenzamide
CID 18115323
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 144778282
tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
methyl 2-[3-[4-[(1-methylpyrrole-2-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]phenyl]acetate
CID 172669078
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxybenzamide
CID 26238768
tert-butyl N-[7-(5-ethyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139331019
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate
CID 121354483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate (CID 121347575) is methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(C(=O)NC2CCOc3ccccc32)cc(-c2cccc([C@@H](CO)NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?
The InChIKey is CWVCMOJEMJQYFO-ZHZZGXISSA-N. The full InChI is InChI=1S/C39H42N2O8/c1-39(2,3)49-38(45)41-33(23-42)27-12-9-11-26(20-27)29-18-25(24-48-34-14-7-5-10-28(34)22-36(43)46-4)19-30(21-29)37(44)40-32-16-17-47-35-15-8-6-13-31(32)35/h5-15,18-21,32-33,42H,16-17,22-24H2,1-4H3,(H,40,44)(H,41,45)/t32?,33-/m1/s1.
What are the key properties of methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate?
methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate has a molecular weight of 666.77 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 121347575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).