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

C40H46FN3O7 — CID 71038172

IUPACtert-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
SMILESCOc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4cc(C)ccc4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C40H46FN3O7/c1-24-10-16-35-30(18-24)37(34(46)23-50-35)44-38(47)29(20-27-8-6-7-9-31(27)41)21-33(45)32(43-39(48)51-40(2,3)4)19-25-11-13-26(14-12-25)28-15-17-36(49-5)42-22-28/h6-18,22,29,32-34,37,45-46H,19-21,23H2,1-5H3,(H,43,48)(H,44,47)/t29-,32+,33+,34-,37+/m1/s1
InChIKeyVOMGWTKBTCVKDG-HLEBTGIYSA-N
MW699.82 g/mol
LogP5.86
Rot. Bonds12

About 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

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 (PubChem CID 71038172) has the molecular formula C40H46FN3O7 and a molecular weight of 699.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71038172
Molecular FormulaC40H46FN3O7
Molecular Weight699.82 g/mol
Exact Mass699.33
IUPAC Nametert-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
SMILESCOc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4cc(C)ccc4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C40H46FN3O7/c1-24-10-16-35-30(18-24)37(34(46)23-50-35)44-38(47)29(20-27-8-6-7-9-31(27)41)21-33(45)32(43-39(48)51-40(2,3)4)19-25-11-13-26(14-12-25)28-15-17-36(49-5)42-22-28/h6-18,22,29,32-34,37,45-46H,19-21,23H2,1-5H3,(H,43,48)(H,44,47)/t29-,32+,33+,34-,37+/m1/s1
InChIKeyVOMGWTKBTCVKDG-HLEBTGIYSA-N
XLogP5.86
TPSA139.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(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
(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
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-[(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
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103
tert-butyl N-[(2S,3S,5R)-5-[[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 6326379
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4cc(C)ccc4OC[C@H]3O)cc2)cn1.
What is the InChIKey of 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?
The InChIKey is VOMGWTKBTCVKDG-HLEBTGIYSA-N. The full InChI is InChI=1S/C40H46FN3O7/c1-24-10-16-35-30(18-24)37(34(46)23-50-35)44-38(47)29(20-27-8-6-7-9-31(27)41)21-33(45)32(43-39(48)51-40(2,3)4)19-25-11-13-26(14-12-25)28-15-17-36(49-5)42-22-28/h6-18,22,29,32-34,37,45-46H,19-21,23H2,1-5H3,(H,43,48)(H,44,47)/t29-,32+,33+,34-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 699.82 g/mol, XLogP of 5.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71038172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).