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

C38H45F2N3O4S — CID 150434694

IUPAC1-[(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
SMILESCCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(-c3ccc(C(C)=O)s3)c2)C1
InChIInChI=1S/C38H45F2N3O4S/c1-5-12-43(13-6-2)36(46)29-14-24(3)20-38(21-29,37(41)47)32(18-27-16-30(39)19-31(40)17-27)33(45)23-42-22-26-8-7-9-28(15-26)35-11-10-34(48-35)25(4)44/h7-11,14-17,19-20,32-33,42,45H,5-6,12-13,18,21-23H2,1-4H3,(H2,41,47)/t32-,33+,38?/m1/s1
InChIKeyHKMYGKVKIRCYNC-UVCLOKPMSA-N
MW677.86 g/mol
LogP6.60
Rot. Bonds16

About 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

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 (PubChem CID 150434694) has the molecular formula C38H45F2N3O4S and a molecular weight of 677.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID150434694
Molecular FormulaC38H45F2N3O4S
Molecular Weight677.86 g/mol
Exact Mass677.31
IUPAC Name1-[(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
SMILESCCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(-c3ccc(C(C)=O)s3)c2)C1
InChIInChI=1S/C38H45F2N3O4S/c1-5-12-43(13-6-2)36(46)29-14-24(3)20-38(21-29,37(41)47)32(18-27-16-30(39)19-31(40)17-27)33(45)23-42-22-26-8-7-9-28(15-26)35-11-10-34(48-35)25(4)44/h7-11,14-17,19-20,32-33,42,45H,5-6,12-13,18,21-23H2,1-4H3,(H2,41,47)/t32-,33+,38?/m1/s1
InChIKeyHKMYGKVKIRCYNC-UVCLOKPMSA-N
XLogP6.60
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-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-(3,5-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)-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)-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)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(3-hydroxypropylsulfamoyl)-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151182654
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)-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-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150679312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(-c3ccc(C(C)=O)s3)c2)C1.
What is the InChIKey of 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?
The InChIKey is HKMYGKVKIRCYNC-UVCLOKPMSA-N. The full InChI is InChI=1S/C38H45F2N3O4S/c1-5-12-43(13-6-2)36(46)29-14-24(3)20-38(21-29,37(41)47)32(18-27-16-30(39)19-31(40)17-27)33(45)23-42-22-26-8-7-9-28(15-26)35-11-10-34(48-35)25(4)44/h7-11,14-17,19-20,32-33,42,45H,5-6,12-13,18,21-23H2,1-4H3,(H2,41,47)/t32-,33+,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 677.86 g/mol, XLogP of 6.60, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150434694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).