N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C31H43F2N3O5S — CID 142205153

IUPACN-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CNC(=O)[C@H](C(C)C)[C@@H](C)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C31H43F2N3O5S/c1-19(2)18-34-31(39)28(20(3)4)21(5)29(37)27(16-22-14-24(32)17-25(33)15-22)35-30(38)23-8-10-26(11-9-23)42(40,41)36-12-6-7-13-36/h8-11,14-15,17,19-21,27-29,37H,6-7,12-13,16,18H2,1-5H3,(H,34,39)(H,35,38)/t21-,27+,28-,29+/m1/s1
InChIKeyWWOGACHASYVQTK-UQMGHXSLSA-N
MW607.76 g/mol
LogP4.13
Rot. Bonds13

About N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 142205153) has the molecular formula C31H43F2N3O5S and a molecular weight of 607.76 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID142205153
Molecular FormulaC31H43F2N3O5S
Molecular Weight607.76 g/mol
Exact Mass607.29
IUPAC NameN-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CNC(=O)[C@H](C(C)C)[C@@H](C)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C31H43F2N3O5S/c1-19(2)18-34-31(39)28(20(3)4)21(5)29(37)27(16-22-14-24(32)17-25(33)15-22)35-30(38)23-8-10-26(11-9-23)42(40,41)36-12-6-7-13-36/h8-11,14-15,17,19-21,27-29,37H,6-7,12-13,16,18H2,1-5H3,(H,34,39)(H,35,38)/t21-,27+,28-,29+/m1/s1
InChIKeyWWOGACHASYVQTK-UQMGHXSLSA-N
XLogP4.13
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 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) is N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)CNC(=O)[C@H](C(C)C)[C@@H](C)[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,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is WWOGACHASYVQTK-UQMGHXSLSA-N. The full InChI is InChI=1S/C31H43F2N3O5S/c1-19(2)18-34-31(39)28(20(3)4)21(5)29(37)27(16-22-14-24(32)17-25(33)15-22)35-30(38)23-8-10-26(11-9-23)42(40,41)36-12-6-7-13-36/h8-11,14-15,17,19-21,27-29,37H,6-7,12-13,16,18H2,1-5H3,(H,34,39)(H,35,38)/t21-,27+,28-,29+/m1/s1.
What are the key properties of N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 607.76 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 142205153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).