1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H40F2N4O4 — CID 11520033

IUPAC1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
InChIKeyHZWNNIVRFLRAQW-CHQNGUEUSA-N
MW606.71 g/mol
LogP4.20
Rot. Bonds13

About 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 11520033) has the molecular formula C34H40F2N4O4 and a molecular weight of 606.71 g/mol. Its IUPAC name is 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID11520033
Molecular FormulaC34H40F2N4O4
Molecular Weight606.71 g/mol
Exact Mass606.30
IUPAC Name1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
InChIKeyHZWNNIVRFLRAQW-CHQNGUEUSA-N
XLogP4.20
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

(1R,3S,5S)-5-[(3S,4S)-N-[(1S)-1-carbamoyl-2-methylpropyl]-5-(3,5-difluorophenyl)-4-{[3-(dipropylcarbamoyl)phenyl]formamido}-3-hydroxypentanamide]cyclohexane-1,3-dicarboxylic acid
CID 11181771
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 11628951
N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CID 11707063
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109345
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109346
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-methyl-1-[(2-methylpropyl)carbamoyl]ethyl}amino)butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109351
3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
n-{(1s,2s)-1-Benzyl-2-hydroxy-2-[(4s)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-n'-[(1r)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
CID 16741230
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
N'-[(1s,2s)-2-[(2s)-4-Benzyl-3-Oxopiperazin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808497
N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-3-((R)-2-(methoxymethyl)pyrrolidine-1-carbonyl)-5-methylbenzamide
CID 11192984
5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-phenethyl-hexahydropyrimidin-1-yl]methyl]-2-fluoro-benzamide
CID 471225

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 11520033) is 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is HZWNNIVRFLRAQW-CHQNGUEUSA-N. The full InChI is InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1.
What are the key properties of 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 606.71 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11520033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).