(1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid

C43H59F3N4O7 — CID 167062153

IUPAC(1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CCC4[C@@](C)(CCC5[C@@H](C)[C@@H](OC(=O)[C@H]6C[C@@H](C(=O)O)[C@H]6C)CC[C@@]54C)C3CC[C@@]2(NC(=O)C(C)(C)NC(=O)c2cc(C(F)(F)F)[nH]n2)CC1=O
InChIInChI=1S/C43H59F3N4O7/c1-20(2)33-29(51)19-42(48-38(56)39(5,6)47-35(52)28-18-32(50-49-28)43(44,45)46)16-12-27-23(34(33)42)9-10-31-40(7)15-13-30(22(4)26(40)11-14-41(27,31)8)57-37(55)25-17-24(21(25)3)36(53)54/h18,20-27,30-31H,9-17,19H2,1-8H3,(H,47,52)(H,48,56)(H,49,50)(H,53,54)/t21-,22-,23+,24-,25+,26?,27?,30+,31?,40+,41+,42-/m1/s1
InChIKeyICTJTNPASSTNPL-DYGBOKMLSA-N
MW800.96 g/mol
LogP7.27
Rot. Bonds8

About (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid

(1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 167062153) has the molecular formula C43H59F3N4O7 and a molecular weight of 800.96 g/mol. Its IUPAC name is (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid
PubChem CID167062153
Molecular FormulaC43H59F3N4O7
Molecular Weight800.96 g/mol
Exact Mass800.43
IUPAC Name(1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CCC4[C@@](C)(CCC5[C@@H](C)[C@@H](OC(=O)[C@H]6C[C@@H](C(=O)O)[C@H]6C)CC[C@@]54C)C3CC[C@@]2(NC(=O)C(C)(C)NC(=O)c2cc(C(F)(F)F)[nH]n2)CC1=O
InChIInChI=1S/C43H59F3N4O7/c1-20(2)33-29(51)19-42(48-38(56)39(5,6)47-35(52)28-18-32(50-49-28)43(44,45)46)16-12-27-23(34(33)42)9-10-31-40(7)15-13-30(22(4)26(40)11-14-41(27,31)8)57-37(55)25-17-24(21(25)3)36(53)54/h18,20-27,30-31H,9-17,19H2,1-8H3,(H,47,52)(H,48,56)(H,49,50)(H,53,54)/t21-,22-,23+,24-,25+,26?,27?,30+,31?,40+,41+,42-/m1/s1
InChIKeyICTJTNPASSTNPL-DYGBOKMLSA-N
XLogP7.27
TPSA167.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-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 (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid (CID 167062153) is (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CCC4[C@@](C)(CCC5[C@@H](C)[C@@H](OC(=O)[C@H]6C[C@@H](C(=O)O)[C@H]6C)CC[C@@]54C)C3CC[C@@]2(NC(=O)C(C)(C)NC(=O)c2cc(C(F)(F)F)[nH]n2)CC1=O.
What is the InChIKey of (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is ICTJTNPASSTNPL-DYGBOKMLSA-N. The full InChI is InChI=1S/C43H59F3N4O7/c1-20(2)33-29(51)19-42(48-38(56)39(5,6)47-35(52)28-18-32(50-49-28)43(44,45)46)16-12-27-23(34(33)42)9-10-31-40(7)15-13-30(22(4)26(40)11-14-41(27,31)8)57-37(55)25-17-24(21(25)3)36(53)54/h18,20-27,30-31H,9-17,19H2,1-8H3,(H,47,52)(H,48,56)(H,49,50)(H,53,54)/t21-,22-,23+,24-,25+,26?,27?,30+,31?,40+,41+,42-/m1/s1.
What are the key properties of (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?
(1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 800.96 g/mol, XLogP of 7.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-[[(3aR,5bS,8R,9S,11aS,13aS)-5b,8,11a-trimethyl-3a-[[2-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 167062153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).