4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid

C40H61N3O4 — CID 145429329

IUPAC4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid
SMILESCC(C)[C@@H]1CC[C@]2(NC(=O)OCCN(C)C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@]35NC3(C)[C@H](c3ccc(C(=O)O)cc3)CC[C@]45C)[C@@H]12
InChIInChI=1S/C40H61N3O4/c1-25(2)28-15-18-39(41-34(46)47-24-23-43(7)8)21-19-35(3)30(32(28)39)13-14-31-36(35,4)20-22-40-37(31,5)17-16-29(38(40,6)42-40)26-9-11-27(12-10-26)33(44)45/h9-12,25,28-32,42H,13-24H2,1-8H3,(H,41,46)(H,44,45)/t28-,29-,30+,31-,32+,35+,36+,37+,38?,39-,40-/m0/s1
InChIKeyPSRPXFKPCYQZOU-XOADAVSDSA-N
MW647.95 g/mol
LogP7.70
Rot. Bonds7

About 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid

4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid (PubChem CID 145429329) has the molecular formula C40H61N3O4 and a molecular weight of 647.95 g/mol. Its IUPAC name is 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid
PubChem CID145429329
Molecular FormulaC40H61N3O4
Molecular Weight647.95 g/mol
Exact Mass647.47
IUPAC Name4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid
SMILESCC(C)[C@@H]1CC[C@]2(NC(=O)OCCN(C)C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@]35NC3(C)[C@H](c3ccc(C(=O)O)cc3)CC[C@]45C)[C@@H]12
InChIInChI=1S/C40H61N3O4/c1-25(2)28-15-18-39(41-34(46)47-24-23-43(7)8)21-19-35(3)30(32(28)39)13-14-31-36(35,4)20-22-40-37(31,5)17-16-29(38(40,6)42-40)26-9-11-27(12-10-26)33(44)45/h9-12,25,28-32,42H,13-24H2,1-8H3,(H,41,46)(H,44,45)/t28-,29-,30+,31-,32+,35+,36+,37+,38?,39-,40-/m0/s1
InChIKeyPSRPXFKPCYQZOU-XOADAVSDSA-N
XLogP7.70
TPSA100.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.95
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(1R,2R,5S,8S,9R,10R,13S,14R,20S)-5-[2-(dimethylamino)ethylcarbamoyl]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoate
CID 145429330
4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 138628020
4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467674
4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 138627984
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 134816405
4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 78046185
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67775364
(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 138596638
4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylamino)-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90325485
4-[3a-[2-[2-carboxyethyl(propan-2-yl)amino]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123607624
methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
CID 90327491
methyl 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 71245428

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid?
The IUPAC name of 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid (CID 145429329) is 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid?
The canonical SMILES for 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid is CC(C)[C@@H]1CC[C@]2(NC(=O)OCCN(C)C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@]35NC3(C)[C@H](c3ccc(C(=O)O)cc3)CC[C@]45C)[C@@H]12.
What is the InChIKey of 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid?
The InChIKey is PSRPXFKPCYQZOU-XOADAVSDSA-N. The full InChI is InChI=1S/C40H61N3O4/c1-25(2)28-15-18-39(41-34(46)47-24-23-43(7)8)21-19-35(3)30(32(28)39)13-14-31-36(35,4)20-22-40-37(31,5)17-16-29(38(40,6)42-40)26-9-11-27(12-10-26)33(44)45/h9-12,25,28-32,42H,13-24H2,1-8H3,(H,41,46)(H,44,45)/t28-,29-,30+,31-,32+,35+,36+,37+,38?,39-,40-/m0/s1.
What are the key properties of 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid?
4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid has a molecular weight of 647.95 g/mol, XLogP of 7.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid is sourced from PubChem (CID 145429329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).