1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H47F2N3O4 — CID 129054328

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(OC)c3)CCCCC2)c1
InChIInChI=1S/C37H47F2N3O4/c1-4-17-42(18-5-2)36(45)28-12-9-11-27(22-28)35(44)41-33(21-26-19-30(38)24-31(39)20-26)34(43)25-40-37(15-7-6-8-16-37)29-13-10-14-32(23-29)46-3/h9-14,19-20,22-24,33-34,40,43H,4-8,15-18,21,25H2,1-3H3,(H,41,44)/t33-,34+/m0/s1
InChIKeyDDEFXKIOFKTCIQ-SZAHLOSFSA-N
MW635.80 g/mol
LogP6.39
Rot. Bonds15

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 129054328) has the molecular formula C37H47F2N3O4 and a molecular weight of 635.80 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID129054328
Molecular FormulaC37H47F2N3O4
Molecular Weight635.80 g/mol
Exact Mass635.35
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(OC)c3)CCCCC2)c1
InChIInChI=1S/C37H47F2N3O4/c1-4-17-42(18-5-2)36(45)28-12-9-11-27(22-28)35(44)41-33(21-26-19-30(38)24-31(39)20-26)34(43)25-40-37(15-7-6-8-16-37)29-13-10-14-32(23-29)46-3/h9-14,19-20,22-24,33-34,40,43H,4-8,15-18,21,25H2,1-3H3,(H,41,44)/t33-,34+/m0/s1
InChIKeyDDEFXKIOFKTCIQ-SZAHLOSFSA-N
XLogP6.39
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

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
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide
CID 58866070
1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58619801
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
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)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-hydroxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833276
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70145399
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 129054328) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(OC)c3)CCCCC2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is DDEFXKIOFKTCIQ-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H47F2N3O4/c1-4-17-42(18-5-2)36(45)28-12-9-11-27(22-28)35(44)41-33(21-26-19-30(38)24-31(39)20-26)34(43)25-40-37(15-7-6-8-16-37)29-13-10-14-32(23-29)46-3/h9-14,19-20,22-24,33-34,40,43H,4-8,15-18,21,25H2,1-3H3,(H,41,44)/t33-,34+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 635.80 g/mol, XLogP of 6.39, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 129054328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).