4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C38H53F2N3O6 — CID 10190146

IUPAC4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC(C)C)C(=O)NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C38H53F2N3O6/c1-5-14-43(15-6-2)37(47)29-9-7-8-28(20-29)36(46)42-33(19-26-17-31(39)22-32(40)18-26)34(44)21-30(16-24(3)4)35(45)41-23-25-10-12-27(13-11-25)38(48)49/h7-9,17-18,20,22,24-25,27,30,33-34,44H,5-6,10-16,19,21,23H2,1-4H3,(H,41,45)(H,42,46)(H,48,49)/t25?,27?,30-,33+,34+/m1/s1
InChIKeyLAFQDXVUSUGFRL-UXEQBXIKSA-N
MW685.85 g/mol
LogP5.99
Rot. Bonds18

About 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10190146) has the molecular formula C38H53F2N3O6 and a molecular weight of 685.85 g/mol. Its IUPAC name is 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10190146
Molecular FormulaC38H53F2N3O6
Molecular Weight685.85 g/mol
Exact Mass685.39
IUPAC Name4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC(C)C)C(=O)NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C38H53F2N3O6/c1-5-14-43(15-6-2)37(47)29-9-7-8-28(20-29)36(46)42-33(19-26-17-31(39)22-32(40)18-26)34(44)21-30(16-24(3)4)35(45)41-23-25-10-12-27(13-11-25)38(48)49/h7-9,17-18,20,22,24-25,27,30,33-34,44H,5-6,10-16,19,21,23H2,1-4H3,(H,41,45)(H,42,46)(H,48,49)/t25?,27?,30-,33+,34+/m1/s1
InChIKeyLAFQDXVUSUGFRL-UXEQBXIKSA-N
XLogP5.99
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 10190146) is 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC(C)C)C(=O)NCC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LAFQDXVUSUGFRL-UXEQBXIKSA-N. The full InChI is InChI=1S/C38H53F2N3O6/c1-5-14-43(15-6-2)37(47)29-9-7-8-28(20-29)36(46)42-33(19-26-17-31(39)22-32(40)18-26)34(44)21-30(16-24(3)4)35(45)41-23-25-10-12-27(13-11-25)38(48)49/h7-9,17-18,20,22,24-25,27,30,33-34,44H,5-6,10-16,19,21,23H2,1-4H3,(H,41,45)(H,42,46)(H,48,49)/t25?,27?,30-,33+,34+/m1/s1.
What are the key properties of 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 685.85 g/mol, XLogP of 5.99, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10190146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).