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

C38H53F2N3O6 — CID 10327259

IUPACmethyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate
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)OC)CC1
InChIInChI=1S/C38H53F2N3O6/c1-5-9-28(35(45)41-24-25-12-14-27(15-13-25)38(48)49-4)22-34(44)33(20-26-18-31(39)23-32(40)19-26)42-36(46)29-10-8-11-30(21-29)37(47)43(16-6-2)17-7-3/h8,10-11,18-19,21,23,25,27-28,33-34,44H,5-7,9,12-17,20,22,24H2,1-4H3,(H,41,45)(H,42,46)/t25?,27?,28-,33+,34+/m1/s1
InChIKeyZNFNIHHBTFGAGU-FIBDTBICSA-N
MW685.85 g/mol
LogP5.83
Rot. Bonds18

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

methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 10327259) has the molecular formula C38H53F2N3O6 and a molecular weight of 685.85 g/mol. Its IUPAC name is methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID10327259
Molecular FormulaC38H53F2N3O6
Molecular Weight685.85 g/mol
Exact Mass685.39
IUPAC Namemethyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate
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)OC)CC1
InChIInChI=1S/C38H53F2N3O6/c1-5-9-28(35(45)41-24-25-12-14-27(15-13-25)38(48)49-4)22-34(44)33(20-26-18-31(39)23-32(40)19-26)42-36(46)29-10-8-11-30(21-29)37(47)43(16-6-2)17-7-3/h8,10-11,18-19,21,23,25,27-28,33-34,44H,5-7,9,12-17,20,22,24H2,1-4H3,(H,41,45)(H,42,46)/t25?,27?,28-,33+,34+/m1/s1
InChIKeyZNFNIHHBTFGAGU-FIBDTBICSA-N
XLogP5.83
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[[(2R,4S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58619804
4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 10122238
1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58619801
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738165
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 129054328
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738071
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
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate (CID 10327259) is methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate 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)OC)CC1.
What is the InChIKey of methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is ZNFNIHHBTFGAGU-FIBDTBICSA-N. The full InChI is InChI=1S/C38H53F2N3O6/c1-5-9-28(35(45)41-24-25-12-14-27(15-13-25)38(48)49-4)22-34(44)33(20-26-18-31(39)23-32(40)19-26)42-36(46)29-10-8-11-30(21-29)37(47)43(16-6-2)17-7-3/h8,10-11,18-19,21,23,25,27-28,33-34,44H,5-7,9,12-17,20,22,24H2,1-4H3,(H,41,45)(H,42,46)/t25?,27?,28-,33+,34+/m1/s1.
What are the key properties of methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 685.85 g/mol, XLogP of 5.83, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10327259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).