N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C28H37F2N3O6S — CID 10188489

IUPACN-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C28H37F2N3O6S/c1-17(2)16-31-27(36)18(3)25(34)26(35)24(14-19-12-21(29)15-22(30)13-19)32-28(37)20-6-8-23(9-7-20)40(38,39)33-10-4-5-11-33/h6-9,12-13,15,17-18,24-26,34-35H,4-5,10-11,14,16H2,1-3H3,(H,31,36)(H,32,37)/t18-,24+,25-,26-/m1/s1
InChIKeySQYBIGLHYQTGHQ-SXEIHZRZSA-N
MW581.68 g/mol
LogP2.22
Rot. Bonds12

About N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 10188489) has the molecular formula C28H37F2N3O6S and a molecular weight of 581.68 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID10188489
Molecular FormulaC28H37F2N3O6S
Molecular Weight581.68 g/mol
Exact Mass581.24
IUPAC NameN-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C28H37F2N3O6S/c1-17(2)16-31-27(36)18(3)25(34)26(35)24(14-19-12-21(29)15-22(30)13-19)32-28(37)20-6-8-23(9-7-20)40(38,39)33-10-4-5-11-33/h6-9,12-13,15,17-18,24-26,34-35H,4-5,10-11,14,16H2,1-3H3,(H,31,36)(H,32,37)/t18-,24+,25-,26-/m1/s1
InChIKeySQYBIGLHYQTGHQ-SXEIHZRZSA-N
XLogP2.22
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide with MolForge

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Related Compounds

N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 142205153
N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 23577881
N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
CID 147941127
N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
CID 142205144
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635598
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 21086884
N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635591
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9051085
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8733150
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 8782191

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 10188489) is N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)CNC(=O)[C@H](C)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SQYBIGLHYQTGHQ-SXEIHZRZSA-N. The full InChI is InChI=1S/C28H37F2N3O6S/c1-17(2)16-31-27(36)18(3)25(34)26(35)24(14-19-12-21(29)15-22(30)13-19)32-28(37)20-6-8-23(9-7-20)40(38,39)33-10-4-5-11-33/h6-9,12-13,15,17-18,24-26,34-35H,4-5,10-11,14,16H2,1-3H3,(H,31,36)(H,32,37)/t18-,24+,25-,26-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 581.68 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 10188489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).