3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C35H44F2N4O4 — CID 58998790

IUPAC3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C35H44F2N4O4/c1-5-12-40(13-6-2)34(44)27-14-23(3)15-28(19-27)35(45)41(24(4)33(43)39-21-25-10-8-7-9-11-25)22-32(42)31(38)18-26-16-29(36)20-30(37)17-26/h7-11,14-17,19-20,24,31-32,42H,5-6,12-13,18,21-22,38H2,1-4H3,(H,39,43)/t24-,31-,32+/m0/s1
InChIKeyMMOZBEIVVTVHSZ-JPBRBXQBSA-N
MW622.76 g/mol
LogP4.61
Rot. Bonds15

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58998790) has the molecular formula C35H44F2N4O4 and a molecular weight of 622.76 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58998790
Molecular FormulaC35H44F2N4O4
Molecular Weight622.76 g/mol
Exact Mass622.33
IUPAC Name3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C35H44F2N4O4/c1-5-12-40(13-6-2)34(44)27-14-23(3)15-28(19-27)35(45)41(24(4)33(43)39-21-25-10-8-7-9-11-25)22-32(42)31(38)18-26-16-29(36)20-30(37)17-26/h7-11,14-17,19-20,24,31-32,42H,5-6,12-13,18,21-22,38H2,1-4H3,(H,39,43)/t24-,31-,32+/m0/s1
InChIKeyMMOZBEIVVTVHSZ-JPBRBXQBSA-N
XLogP4.61
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320791
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320975
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-heptan-2-yl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69323836
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69319767
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-3-N-[[3-(3-methylbutyl)phenyl]methyl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69320716
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-butan-2-ylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69321769
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 154066373
3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 157330759
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 69323851
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
N-benzyl-5-formamido-3,4-dihydroxy-2-methylpentanamide;1,3-difluoro-5-methylbenzene;3,5-dimethyl-N,N-dipropylbenzamide
CID 142205163
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 69320676

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 58998790) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is MMOZBEIVVTVHSZ-JPBRBXQBSA-N. The full InChI is InChI=1S/C35H44F2N4O4/c1-5-12-40(13-6-2)34(44)27-14-23(3)15-28(19-27)35(45)41(24(4)33(43)39-21-25-10-8-7-9-11-25)22-32(42)31(38)18-26-16-29(36)20-30(37)17-26/h7-11,14-17,19-20,24,31-32,42H,5-6,12-13,18,21-22,38H2,1-4H3,(H,39,43)/t24-,31-,32+/m0/s1.
What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 622.76 g/mol, XLogP of 4.61, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58998790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).