1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C38H46F2N4O4 — CID 150123174

IUPAC1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-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(-c3ccc(OC)nc3)c2)C1
InChIInChI=1S/C38H46F2N4O4/c1-5-12-44(13-6-2)36(46)30-14-25(3)20-38(21-30,37(41)47)33(18-27-16-31(39)19-32(40)17-27)34(45)24-42-22-26-8-7-9-28(15-26)29-10-11-35(48-4)43-23-29/h7-11,14-17,19-20,23,33-34,42,45H,5-6,12-13,18,21-22,24H2,1-4H3,(H2,41,47)/t33-,34+,38?/m1/s1
InChIKeyDZRCYRQORFROII-LERSLXBMSA-N
MW660.81 g/mol
LogP5.74
Rot. Bonds16

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 150123174) has the molecular formula C38H46F2N4O4 and a molecular weight of 660.81 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-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)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID150123174
Molecular FormulaC38H46F2N4O4
Molecular Weight660.81 g/mol
Exact Mass660.35
IUPAC Name1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-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(-c3ccc(OC)nc3)c2)C1
InChIInChI=1S/C38H46F2N4O4/c1-5-12-44(13-6-2)36(46)30-14-25(3)20-38(21-30,37(41)47)33(18-27-16-31(39)19-32(40)17-27)34(45)24-42-22-26-8-7-9-28(15-26)29-10-11-35(48-4)43-23-29/h7-11,14-17,19-20,23,33-34,42,45H,5-6,12-13,18,21-22,24H2,1-4H3,(H2,41,47)/t33-,34+,38?/m1/s1
InChIKeyDZRCYRQORFROII-LERSLXBMSA-N
XLogP5.74
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

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Related Compounds

1-[(2S,3R)-4-[[3-(5-acetylthiophen-2-yl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150434694
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(4-hydroxybut-1-ynyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151061148
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154511424
1-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-fluoro-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150765634
1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 70145622
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-propoxyethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150125372
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-methyl-1,2-oxazol-4-yl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152666292
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151142822
1-[(2S,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150272704
1-[(2S,3R)-4-[(1-carbamoylcyclohexyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150300212
1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 142106687
1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151182654

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-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)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 150123174) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-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)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-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)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-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(-c3ccc(OC)nc3)c2)C1.
What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is DZRCYRQORFROII-LERSLXBMSA-N. The full InChI is InChI=1S/C38H46F2N4O4/c1-5-12-44(13-6-2)36(46)30-14-25(3)20-38(21-30,37(41)47)33(18-27-16-31(39)19-32(40)17-27)34(45)24-42-22-26-8-7-9-28(15-26)29-10-11-35(48-4)43-23-29/h7-11,14-17,19-20,23,33-34,42,45H,5-6,12-13,18,21-22,24H2,1-4H3,(H2,41,47)/t33-,34+,38?/m1/s1.
What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 660.81 g/mol, XLogP of 5.74, 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)-3-hydroxy-4-[[3-(6-methoxy-3-pyridinyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 150123174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).