1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C38H47F2N5O3 — CID 151382328

IUPAC1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(-c3ncc(CC)cn3)c2)C1
InChIInChI=1S/C38H47F2N5O3/c1-5-11-45(12-6-2)36(47)30-13-25(4)19-38(20-30,37(41)48)33(17-28-15-31(39)18-32(40)16-28)34(46)24-42-21-27-9-8-10-29(14-27)35-43-22-26(7-3)23-44-35/h8-10,13-16,18-19,22-23,33-34,42,46H,5-7,11-12,17,20-21,24H2,1-4H3,(H2,41,48)/t33-,34+,38?/m1/s1
InChIKeyOSRIGUNBLQCCKZ-LERSLXBMSA-N
MW659.82 g/mol
LogP5.69
Rot. Bonds16

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 151382328) has the molecular formula C38H47F2N5O3 and a molecular weight of 659.82 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID151382328
Molecular FormulaC38H47F2N5O3
Molecular Weight659.82 g/mol
Exact Mass659.36
IUPAC Name1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(-c3ncc(CC)cn3)c2)C1
InChIInChI=1S/C38H47F2N5O3/c1-5-11-45(12-6-2)36(47)30-13-25(4)19-38(20-30,37(41)48)33(17-28-15-31(39)18-32(40)16-28)34(46)24-42-21-27-9-8-10-29(14-27)35-43-22-26(7-3)23-44-35/h8-10,13-16,18-19,22-23,33-34,42,46H,5-7,11-12,17,20-21,24H2,1-4H3,(H2,41,48)/t33-,34+,38?/m1/s1
InChIKeyOSRIGUNBLQCCKZ-LERSLXBMSA-N
XLogP5.69
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 151382328) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(-c3ncc(CC)cn3)c2)C1.
What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is OSRIGUNBLQCCKZ-LERSLXBMSA-N. The full InChI is InChI=1S/C38H47F2N5O3/c1-5-11-45(12-6-2)36(47)30-13-25(4)19-38(20-30,37(41)48)33(17-28-15-31(39)18-32(40)16-28)34(46)24-42-21-27-9-8-10-29(14-27)35-43-22-26(7-3)23-44-35/h8-10,13-16,18-19,22-23,33-34,42,46H,5-7,11-12,17,20-21,24H2,1-4H3,(H2,41,48)/t33-,34+,38?/m1/s1.
What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 659.82 g/mol, XLogP of 5.69, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(5-ethylpyrimidin-2-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 151382328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).