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

C30H43F2N3O4S — CID 69323851

IUPAC3-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@H](CO)CCSC)c1
InChIInChI=1S/C30H43F2N3O4S/c1-5-8-34(9-6-2)29(38)22-11-20(3)12-23(16-22)30(39)35(26(19-36)7-10-40-4)18-28(37)27(33)15-21-13-24(31)17-25(32)14-21/h11-14,16-17,26-28,36-37H,5-10,15,18-19,33H2,1-4H3/t26-,27-,28+/m0/s1
InChIKeyNCCHABYBPGYHMQ-HZFUHODCSA-N
MW579.75 g/mol
LogP4.02
Rot. Bonds16

About 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

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 (PubChem CID 69323851) has the molecular formula C30H43F2N3O4S and a molecular weight of 579.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID69323851
Molecular FormulaC30H43F2N3O4S
Molecular Weight579.75 g/mol
Exact Mass579.29
IUPAC Name3-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@H](CO)CCSC)c1
InChIInChI=1S/C30H43F2N3O4S/c1-5-8-34(9-6-2)29(38)22-11-20(3)12-23(16-22)30(39)35(26(19-36)7-10-40-4)18-28(37)27(33)15-21-13-24(31)17-25(32)14-21/h11-14,16-17,26-28,36-37H,5-10,15,18-19,33H2,1-4H3/t26-,27-,28+/m0/s1
InChIKeyNCCHABYBPGYHMQ-HZFUHODCSA-N
XLogP4.02
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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]-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-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 154066373
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
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]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 69320676
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,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
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159165603
(2,4-difluorophenyl) N-[2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]ethyl]carbamate
CID 91013621

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-hydroxy-4-methylsulfanylbutan-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-hydroxy-4-methylsulfanylbutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 69323851) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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](CO)CCSC)c1.
What is the InChIKey of 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?
The InChIKey is NCCHABYBPGYHMQ-HZFUHODCSA-N. The full InChI is InChI=1S/C30H43F2N3O4S/c1-5-8-34(9-6-2)29(38)22-11-20(3)12-23(16-22)30(39)35(26(19-36)7-10-40-4)18-28(37)27(33)15-21-13-24(31)17-25(32)14-21/h11-14,16-17,26-28,36-37H,5-10,15,18-19,33H2,1-4H3/t26-,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.75 g/mol, XLogP of 4.02, 16 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxy-4-methylsulfanylbutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69323851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).