tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate

C40H46FN3O6 — CID 123461689

IUPACtert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate
SMILESCOc1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(O)CC(Cc3ccccc3F)C(=O)NC3CCOc4ccc(C)cc43)cc2)cn1
InChIInChI=1S/C40H46FN3O6/c1-25-10-16-36-31(20-25)33(18-19-49-36)43-38(46)30(22-28-8-6-7-9-32(28)41)23-35(45)34(44-39(47)50-40(2,3)4)21-26-11-13-27(14-12-26)29-15-17-37(48-5)42-24-29/h6-17,20,24,30,33-35,45H,18-19,21-23H2,1-5H3,(H,43,46)(H,44,47)
InChIKeyKYZWSIVKVQBEPK-UHFFFAOYSA-N
MW683.82 g/mol
LogP6.89
Rot. Bonds12

About tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate

tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate (PubChem CID 123461689) has the molecular formula C40H46FN3O6 and a molecular weight of 683.82 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate
PubChem CID123461689
Molecular FormulaC40H46FN3O6
Molecular Weight683.82 g/mol
Exact Mass683.34
IUPAC Nametert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate
SMILESCOc1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(O)CC(Cc3ccccc3F)C(=O)NC3CCOc4ccc(C)cc43)cc2)cn1
InChIInChI=1S/C40H46FN3O6/c1-25-10-16-36-31(20-25)33(18-19-49-36)43-38(46)30(22-28-8-6-7-9-32(28)41)23-35(45)34(44-39(47)50-40(2,3)4)21-26-11-13-27(14-12-26)29-15-17-37(48-5)42-24-29/h6-17,20,24,30,33-35,45H,18-19,21-23H2,1-5H3,(H,43,46)(H,44,47)
InChIKeyKYZWSIVKVQBEPK-UHFFFAOYSA-N
XLogP6.89
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
CID 71038172
tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
CID 71517719
tert-butyl N-[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-oxohexan-2-yl]carbamate
CID 71519368
(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
CID 71518229
methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-chlorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71518557
methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate
CID 163437914
methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71518717
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
CID 59129137
(2R,4S,5S)-5-amino-6-(4-bromophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-2-[(3-methylphenyl)methyl]hexanamide;(3S,4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-3-ol;(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;methane;(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoic acid;(6-methoxy-3-pyridinyl)boronic acid;methyl (3S)-3-[[(2S,3S,5R)-1-(4-bromophenyl)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate;methyl (3S)-3-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-5-[(3-methylphenyl)methyl]-6-oxohexan-2-yl]carbamoyl]-4,4-dimethylpentanoate
CID 159366518
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 143107731
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate (CID 123461689) is tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate is COc1ccc(-c2ccc(CC(NC(=O)OC(C)(C)C)C(O)CC(Cc3ccccc3F)C(=O)NC3CCOc4ccc(C)cc43)cc2)cn1.
What is the InChIKey of tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate?
The InChIKey is KYZWSIVKVQBEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN3O6/c1-25-10-16-36-31(20-25)33(18-19-49-36)43-38(46)30(22-28-8-6-7-9-32(28)41)23-35(45)34(44-39(47)50-40(2,3)4)21-26-11-13-27(14-12-26)29-15-17-37(48-5)42-24-29/h6-17,20,24,30,33-35,45H,18-19,21-23H2,1-5H3,(H,43,46)(H,44,47).
What are the key properties of tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate?
tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate has a molecular weight of 683.82 g/mol, XLogP of 6.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 123461689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).