N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide

C31H42F2N4O6S — CID 46888953

IUPACN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide
SMILESCOC[C@H]1CCCN1C(=O)CCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1
InChIInChI=1S/C31H42F2N4O6S/c1-21-6-3-8-26(14-21)44(41,42)36-13-11-34-28(19-36)31(40)27(17-22-15-23(32)18-24(33)16-22)35-29(38)9-4-10-30(39)37-12-5-7-25(37)20-43-2/h3,6,8,14-16,18,25,27-28,31,34,40H,4-5,7,9-13,17,19-20H2,1-2H3,(H,35,38)/t25-,27+,28-,31+/m1/s1
InChIKeyJLFKQAZHVFIYJZ-BJJDYEEQSA-N
MW636.76 g/mol
LogP2.13
Rot. Bonds13

About N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide

N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide (PubChem CID 46888953) has the molecular formula C31H42F2N4O6S and a molecular weight of 636.76 g/mol. Its IUPAC name is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide.

Molecular Properties

Compound NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide
PubChem CID46888953
Molecular FormulaC31H42F2N4O6S
Molecular Weight636.76 g/mol
Exact Mass636.28
IUPAC NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide
SMILESCOC[C@H]1CCCN1C(=O)CCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1
InChIInChI=1S/C31H42F2N4O6S/c1-21-6-3-8-26(14-21)44(41,42)36-13-11-34-28(19-36)31(40)27(17-22-15-23(32)18-24(33)16-22)35-29(38)9-4-10-30(39)37-12-5-7-25(37)20-43-2/h3,6,8,14-16,18,25,27-28,31,34,40H,4-5,7,9-13,17,19-20H2,1-2H3,(H,35,38)/t25-,27+,28-,31+/m1/s1
InChIKeyJLFKQAZHVFIYJZ-BJJDYEEQSA-N
XLogP2.13
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.76
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide?
The IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide (CID 46888953) is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide.
What is the SMILES notation for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide?
The canonical SMILES for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide is COC[C@H]1CCCN1C(=O)CCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1.
What is the InChIKey of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide?
The InChIKey is JLFKQAZHVFIYJZ-BJJDYEEQSA-N. The full InChI is InChI=1S/C31H42F2N4O6S/c1-21-6-3-8-26(14-21)44(41,42)36-13-11-34-28(19-36)31(40)27(17-22-15-23(32)18-24(33)16-22)35-29(38)9-4-10-30(39)37-12-5-7-25(37)20-43-2/h3,6,8,14-16,18,25,27-28,31,34,40H,4-5,7,9-13,17,19-20H2,1-2H3,(H,35,38)/t25-,27+,28-,31+/m1/s1.
What are the key properties of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide?
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide has a molecular weight of 636.76 g/mol, XLogP of 2.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 46888953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).