N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

C32H35BrFN3O5 — CID 90254767

IUPACN-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESCC1(C)Oc2ccc(Br)cc2[C@@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCC3=O)c2F)[C@@H]1O
InChIInChI=1S/C32H35BrFN3O5/c1-32(2)30(40)29(22-17-20(33)13-14-26(22)42-32)35-18-25(38)23(16-19-8-4-3-5-9-19)36-31(41)21-10-6-11-24(28(21)34)37-15-7-12-27(37)39/h3-6,8-11,13-14,17,23,25,29-30,35,38,40H,7,12,15-16,18H2,1-2H3,(H,36,41)/t23-,25-,29+,30-/m0/s1
InChIKeyONRPMXOSTPSORF-UWUVRSBPSA-N
MW640.55 g/mol
LogP4.28
Rot. Bonds9

About N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 90254767) has the molecular formula C32H35BrFN3O5 and a molecular weight of 640.55 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID90254767
Molecular FormulaC32H35BrFN3O5
Molecular Weight640.55 g/mol
Exact Mass639.17
IUPAC NameN-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESCC1(C)Oc2ccc(Br)cc2[C@@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCC3=O)c2F)[C@@H]1O
InChIInChI=1S/C32H35BrFN3O5/c1-32(2)30(40)29(22-17-20(33)13-14-26(22)42-32)35-18-25(38)23(16-19-8-4-3-5-9-19)36-31(41)21-10-6-11-24(28(21)34)37-15-7-12-27(37)39/h3-6,8-11,13-14,17,23,25,29-30,35,38,40H,7,12,15-16,18H2,1-2H3,(H,36,41)/t23-,25-,29+,30-/m0/s1
InChIKeyONRPMXOSTPSORF-UWUVRSBPSA-N
XLogP4.28
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.55
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide with MolForge

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Related Compounds

N-[(2S,3S)-4-[[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-5-(propan-2-ylamino)benzamide
CID 90254655
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 90254896
N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 90254908
N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 142246213
[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68699504
2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 10258787
N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide
CID 90254690
N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 10240086
2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
CID 22252981
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 68687168
N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69359074

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (CID 90254767) is N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is CC1(C)Oc2ccc(Br)cc2[C@@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCC3=O)c2F)[C@@H]1O.
What is the InChIKey of N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is ONRPMXOSTPSORF-UWUVRSBPSA-N. The full InChI is InChI=1S/C32H35BrFN3O5/c1-32(2)30(40)29(22-17-20(33)13-14-26(22)42-32)35-18-25(38)23(16-19-8-4-3-5-9-19)36-31(41)21-10-6-11-24(28(21)34)37-15-7-12-27(37)39/h3-6,8-11,13-14,17,23,25,29-30,35,38,40H,7,12,15-16,18H2,1-2H3,(H,36,41)/t23-,25-,29+,30-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?
N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 640.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 90254767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).