4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C34H45F2N3O6 — CID 10122007

IUPAC4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCC(=O)NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C34H45F2N3O6/c1-3-14-39(15-4-2)33(43)26-7-5-6-25(19-26)32(42)38-29(18-23-16-27(35)20-28(36)17-23)30(40)12-13-31(41)37-21-22-8-10-24(11-9-22)34(44)45/h5-7,16-17,19-20,22,24,29-30,40H,3-4,8-15,18,21H2,1-2H3,(H,37,41)(H,38,42)(H,44,45)/t22?,24?,29-,30-/m0/s1
InChIKeyZRWGIFQKLXUXFA-AQFYHEHBSA-N
MW629.75 g/mol
LogP4.72
Rot. Bonds16

About 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10122007) has the molecular formula C34H45F2N3O6 and a molecular weight of 629.75 g/mol. Its IUPAC name is 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10122007
Molecular FormulaC34H45F2N3O6
Molecular Weight629.75 g/mol
Exact Mass629.33
IUPAC Name4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCC(=O)NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C34H45F2N3O6/c1-3-14-39(15-4-2)33(43)26-7-5-6-25(19-26)32(42)38-29(18-23-16-27(35)20-28(36)17-23)30(40)12-13-31(41)37-21-22-8-10-24(11-9-22)34(44)45/h5-7,16-17,19-20,22,24,29-30,40H,3-4,8-15,18,21H2,1-2H3,(H,37,41)(H,38,42)(H,44,45)/t22?,24?,29-,30-/m0/s1
InChIKeyZRWGIFQKLXUXFA-AQFYHEHBSA-N
XLogP4.72
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.75
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 10122007) is 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]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)CCC(=O)NCC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRWGIFQKLXUXFA-AQFYHEHBSA-N. The full InChI is InChI=1S/C34H45F2N3O6/c1-3-14-39(15-4-2)33(43)26-7-5-6-25(19-26)32(42)38-29(18-23-16-27(35)20-28(36)17-23)30(40)12-13-31(41)37-21-22-8-10-24(11-9-22)34(44)45/h5-7,16-17,19-20,22,24,29-30,40H,3-4,8-15,18,21H2,1-2H3,(H,37,41)(H,38,42)(H,44,45)/t22?,24?,29-,30-/m0/s1.
What are the key properties of 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 629.75 g/mol, XLogP of 4.72, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxyhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10122007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).