1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C39H49F2N5O4 — CID 142241815

IUPAC1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(C)[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(N(CC)CC)c2)cc(-c2ncco2)c1
InChIInChI=1S/C39H49F2N5O4/c1-6-14-46(15-7-2)39(49)31-22-29(37-43-13-16-50-37)21-30(23-31)38(48)44(5)35(20-28-17-32(40)24-33(41)18-28)36(47)26-42-25-27-11-10-12-34(19-27)45(8-3)9-4/h10-13,16-19,21-24,35-36,42,47H,6-9,14-15,20,25-26H2,1-5H3/t35-,36+/m0/s1
InChIKeyCDSZMVLOFRRFSR-MPQUPPDSSA-N
MW689.85 g/mol
LogP6.56
Rot. Bonds18

About 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142241815) has the molecular formula C39H49F2N5O4 and a molecular weight of 689.85 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID142241815
Molecular FormulaC39H49F2N5O4
Molecular Weight689.85 g/mol
Exact Mass689.38
IUPAC Name1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N(C)[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(N(CC)CC)c2)cc(-c2ncco2)c1
InChIInChI=1S/C39H49F2N5O4/c1-6-14-46(15-7-2)39(49)31-22-29(37-43-13-16-50-37)21-30(23-31)38(48)44(5)35(20-28-17-32(40)24-33(41)18-28)36(47)26-42-25-27-11-10-12-34(19-27)45(8-3)9-4/h10-13,16-19,21-24,35-36,42,47H,6-9,14-15,20,25-26H2,1-5H3/t35-,36+/m0/s1
InChIKeyCDSZMVLOFRRFSR-MPQUPPDSSA-N
XLogP6.56
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.85
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
CID 10326641
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 72651283
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
CID 58802665
1-N-[(2S)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
CID 71215428
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(4-methyl-1,3-oxazol-2-yl)benzoate
CID 10372035
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802492
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142241815) is 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N(C)[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(N(CC)CC)c2)cc(-c2ncco2)c1.
What is the InChIKey of 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is CDSZMVLOFRRFSR-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H49F2N5O4/c1-6-14-46(15-7-2)39(49)31-22-29(37-43-13-16-50-37)21-30(23-31)38(48)44(5)35(20-28-17-32(40)24-33(41)18-28)36(47)26-42-25-27-11-10-12-34(19-27)45(8-3)9-4/h10-13,16-19,21-24,35-36,42,47H,6-9,14-15,20,25-26H2,1-5H3/t35-,36+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 689.85 g/mol, XLogP of 6.56, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142241815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).