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

C33H37BrF2N2O6 — CID 71519368

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O
InChIInChI=1S/C33H37BrF2N2O6/c1-33(2,3)44-32(42)37-26(14-19-8-10-22(34)11-9-19)27(39)16-21(15-20-6-4-5-7-25(20)36)31(41)38-30-24-17-23(35)12-13-29(24)43-18-28(30)40/h4-13,17,21,26-28,30,39-40H,14-16,18H2,1-3H3,(H,37,42)(H,38,41)/t21-,26+,27+,28-,30+/m1/s1
InChIKeyVPMLBUUTAJKKKE-UAVBNKATSA-N
MW675.57 g/mol
LogP5.38
Rot. Bonds10

About 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

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 (PubChem CID 71519368) has the molecular formula C33H37BrF2N2O6 and a molecular weight of 675.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71519368
Molecular FormulaC33H37BrF2N2O6
Molecular Weight675.57 g/mol
Exact Mass674.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O
InChIInChI=1S/C33H37BrF2N2O6/c1-33(2,3)44-32(42)37-26(14-19-8-10-22(34)11-9-19)27(39)16-21(15-20-6-4-5-7-25(20)36)31(41)38-30-24-17-23(35)12-13-29(24)43-18-28(30)40/h4-13,17,21,26-28,30,39-40H,14-16,18H2,1-3H3,(H,37,42)(H,38,41)/t21-,26+,27+,28-,30+/m1/s1
InChIKeyVPMLBUUTAJKKKE-UAVBNKATSA-N
XLogP5.38
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.57
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[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
(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 71038156
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
(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
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
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
CID 73345198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O.
What is the InChIKey of 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?
The InChIKey is VPMLBUUTAJKKKE-UAVBNKATSA-N. The full InChI is InChI=1S/C33H37BrF2N2O6/c1-33(2,3)44-32(42)37-26(14-19-8-10-22(34)11-9-19)27(39)16-21(15-20-6-4-5-7-25(20)36)31(41)38-30-24-17-23(35)12-13-29(24)43-18-28(30)40/h4-13,17,21,26-28,30,39-40H,14-16,18H2,1-3H3,(H,37,42)(H,38,41)/t21-,26+,27+,28-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 675.57 g/mol, XLogP of 5.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71519368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).