[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C33H32BrN5O7S — CID 163547905

IUPAC[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(OCc4ccccc4)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H32BrN5O7S/c34-23-8-4-7-21(11-23)15-39-16-27(25-13-24(9-10-29(25)39)45-17-20-5-2-1-3-6-20)31(41)26-14-36-19-37-33(26)38-28-12-22(30(40)32(28)42)18-46-47(35,43)44/h1-11,13-14,16,19,22,28,30,32,40,42H,12,15,17-18H2,(H2,35,43,44)(H,36,37,38)/t22?,28-,30-,32+/m1/s1
InChIKeyFGPPNEOZUJTLBR-PCHIMFLESA-N
MW722.62 g/mol
LogP3.79
Rot. Bonds12

About [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 163547905) has the molecular formula C33H32BrN5O7S and a molecular weight of 722.62 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID163547905
Molecular FormulaC33H32BrN5O7S
Molecular Weight722.62 g/mol
Exact Mass721.12
IUPAC Name[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(OCc4ccccc4)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H32BrN5O7S/c34-23-8-4-7-21(11-23)15-39-16-27(25-13-24(9-10-29(25)39)45-17-20-5-2-1-3-6-20)31(41)26-14-36-19-37-33(26)38-28-12-22(30(40)32(28)42)18-46-47(35,43)44/h1-11,13-14,16,19,22,28,30,32,40,42H,12,15,17-18H2,(H2,35,43,44)(H,36,37,38)/t22?,28-,30-,32+/m1/s1
InChIKeyFGPPNEOZUJTLBR-PCHIMFLESA-N
XLogP3.79
TPSA178.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.62
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 155554063
[(1R,2R,3S,4R)-4-[[5-[5-fluoro-1-[(4-fluoro-3-methoxyphenyl)methyl]indole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 163895939
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163454793
[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628888
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628795
[(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate
CID 144770324
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468857
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
CID 130296300
[1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 123631477
2-[4-[[3-(naphthalene-1-carbonyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetic acid
CID 10346756

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 163547905) is [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(OCc4ccccc4)cc23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is FGPPNEOZUJTLBR-PCHIMFLESA-N. The full InChI is InChI=1S/C33H32BrN5O7S/c34-23-8-4-7-21(11-23)15-39-16-27(25-13-24(9-10-29(25)39)45-17-20-5-2-1-3-6-20)31(41)26-14-36-19-37-33(26)38-28-12-22(30(40)32(28)42)18-46-47(35,43)44/h1-11,13-14,16,19,22,28,30,32,40,42H,12,15,17-18H2,(H2,35,43,44)(H,36,37,38)/t22?,28-,30-,32+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 722.62 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 163547905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).