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

C37H51F2N3O6 — CID 10305242

IUPAC4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC[C@H](C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(=O)N(CCC)CCC)c1)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C37H51F2N3O6/c1-4-8-27(34(44)40-23-24-11-13-26(14-12-24)37(47)48)21-33(43)32(19-25-17-30(38)22-31(39)18-25)41-35(45)28-9-7-10-29(20-28)36(46)42(15-5-2)16-6-3/h7,9-10,17-18,20,22,24,26-27,32-33,43H,4-6,8,11-16,19,21,23H2,1-3H3,(H,40,44)(H,41,45)(H,47,48)/t24?,26?,27-,32+,33+/m1/s1
InChIKeyGRBJMPYEGQIZCN-QSIRUMTKSA-N
MW671.83 g/mol
LogP5.74
Rot. Bonds18

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

4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10305242) has the molecular formula C37H51F2N3O6 and a molecular weight of 671.83 g/mol. Its IUPAC name is 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]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-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10305242
Molecular FormulaC37H51F2N3O6
Molecular Weight671.83 g/mol
Exact Mass671.37
IUPAC Name4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC[C@H](C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(=O)N(CCC)CCC)c1)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C37H51F2N3O6/c1-4-8-27(34(44)40-23-24-11-13-26(14-12-24)37(47)48)21-33(43)32(19-25-17-30(38)22-31(39)18-25)41-35(45)28-9-7-10-29(20-28)36(46)42(15-5-2)16-6-3/h7,9-10,17-18,20,22,24,26-27,32-33,43H,4-6,8,11-16,19,21,23H2,1-3H3,(H,40,44)(H,41,45)(H,47,48)/t24?,26?,27-,32+,33+/m1/s1
InChIKeyGRBJMPYEGQIZCN-QSIRUMTKSA-N
XLogP5.74
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 55.74
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-propylhexanoyl]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-propylhexanoyl]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-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 10305242) is 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]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-propylhexanoyl]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-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC[C@H](C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(=O)N(CCC)CCC)c1)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GRBJMPYEGQIZCN-QSIRUMTKSA-N. The full InChI is InChI=1S/C37H51F2N3O6/c1-4-8-27(34(44)40-23-24-11-13-26(14-12-24)37(47)48)21-33(43)32(19-25-17-30(38)22-31(39)18-25)41-35(45)28-9-7-10-29(20-28)36(46)42(15-5-2)16-6-3/h7,9-10,17-18,20,22,24,26-27,32-33,43H,4-6,8,11-16,19,21,23H2,1-3H3,(H,40,44)(H,41,45)(H,47,48)/t24?,26?,27-,32+,33+/m1/s1.
What are the key properties of 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 671.83 g/mol, XLogP of 5.74, 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-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10305242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).