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

C36H43F2N5O4 — CID 58802492

IUPAC1-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
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2noc(C)n2)c1
InChIInChI=1S/C36H43F2N5O4/c1-5-11-43(12-6-2)36(46)29-18-27(34-40-23(4)47-42-34)17-28(19-29)35(45)41-32(16-26-14-30(37)20-31(38)15-26)33(44)22-39-21-25-10-8-9-24(7-3)13-25/h8-10,13-15,17-20,32-33,39,44H,5-7,11-12,16,21-22H2,1-4H3,(H,41,45)/t32-,33+/m0/s1
InChIKeyPLMQSZYDYDJKNL-JHOUSYSJSA-N
MW647.77 g/mol
LogP5.64
Rot. Bonds16

About 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

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 (PubChem CID 58802492) has the molecular formula C36H43F2N5O4 and a molecular weight of 647.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58802492
Molecular FormulaC36H43F2N5O4
Molecular Weight647.77 g/mol
Exact Mass647.33
IUPAC Name1-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
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2noc(C)n2)c1
InChIInChI=1S/C36H43F2N5O4/c1-5-11-43(12-6-2)36(46)29-18-27(34-40-23(4)47-42-34)17-28(19-29)35(45)41-32(16-26-14-30(37)20-31(38)15-26)33(44)22-39-21-25-10-8-9-24(7-3)13-25/h8-10,13-15,17-20,32-33,39,44H,5-7,11-12,16,21-22H2,1-4H3,(H,41,45)/t32-,33+/m0/s1
InChIKeyPLMQSZYDYDJKNL-JHOUSYSJSA-N
XLogP5.64
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
CID 21085290
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802670
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)propyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611736
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)prop-1-ynyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802904
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)-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-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
5-(benzenesulfonamido)-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 68608912
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2noc(C)n2)c1.
What is the InChIKey of 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?
The InChIKey is PLMQSZYDYDJKNL-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H43F2N5O4/c1-5-11-43(12-6-2)36(46)29-18-27(34-40-23(4)47-42-34)17-28(19-29)35(45)41-32(16-26-14-30(37)20-31(38)15-26)33(44)22-39-21-25-10-8-9-24(7-3)13-25/h8-10,13-15,17-20,32-33,39,44H,5-7,11-12,16,21-22H2,1-4H3,(H,41,45)/t32-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 647.77 g/mol, XLogP of 5.64, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58802492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).