cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C47H66F3N5O7 — CID 164762439

IUPACcis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C2(NC(=O)c3cc(C(F)(F)F)[nH]n3)CN(C)C2)CC1=O
InChIInChI=1S/C47H66F3N5O7/c1-24(2)34-29(56)21-45(52-39(61)46(22-55(10)23-46)51-36(57)28-20-32(54-53-28)47(48,49)50)18-17-43(8)25(35(34)45)11-12-31-42(7)15-14-33(41(5,6)30(42)13-16-44(31,43)9)62-38(60)27-19-26(37(58)59)40(27,3)4/h20,24-27,30-31,33H,11-19,21-23H2,1-10H3,(H,51,57)(H,52,61)(H,53,54)(H,58,59)/t25-,26+,27-,30+,31-,33+,42+,43-,44-,45-/m1/s1
InChIKeyWQKQBLCPJRRDAM-TUXUFNKKSA-N
MW870.07 g/mol
LogP7.35
Rot. Bonds8

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 164762439) has the molecular formula C47H66F3N5O7 and a molecular weight of 870.07 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID164762439
Molecular FormulaC47H66F3N5O7
Molecular Weight870.07 g/mol
Exact Mass869.49
IUPAC Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C2(NC(=O)c3cc(C(F)(F)F)[nH]n3)CN(C)C2)CC1=O
InChIInChI=1S/C47H66F3N5O7/c1-24(2)34-29(56)21-45(52-39(61)46(22-55(10)23-46)51-36(57)28-20-32(54-53-28)47(48,49)50)18-17-43(8)25(35(34)45)11-12-31-42(7)15-14-33(41(5,6)30(42)13-16-44(31,43)9)62-38(60)27-19-26(37(58)59)40(27,3)4/h20,24-27,30-31,33H,11-19,21-23H2,1-10H3,(H,51,57)(H,52,61)(H,53,54)(H,58,59)/t25-,26+,27-,30+,31-,33+,42+,43-,44-,45-/m1/s1
InChIKeyWQKQBLCPJRRDAM-TUXUFNKKSA-N
XLogP7.35
TPSA170.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.07
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[[1-methoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 164762522
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[[1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 164762425
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-chlorophenyl)methylcarbamoylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129056614
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[(2R)-azetidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134258233
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[3-(cyclohexylamino)-2,2-dimethyl-3-oxopropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134260028
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[[1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 164762443
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[3-[(4-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134259994
cis-(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 135280111
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 164762466
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[[4-(morpholin-4-ylmethyl)benzoyl]amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134258847
4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpyrazol-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;methane;hydrochloride
CID 158300700
3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid
CID 70994150

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 164762439) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C2(NC(=O)c3cc(C(F)(F)F)[nH]n3)CN(C)C2)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is WQKQBLCPJRRDAM-TUXUFNKKSA-N. The full InChI is InChI=1S/C47H66F3N5O7/c1-24(2)34-29(56)21-45(52-39(61)46(22-55(10)23-46)51-36(57)28-20-32(54-53-28)47(48,49)50)18-17-43(8)25(35(34)45)11-12-31-42(7)15-14-33(41(5,6)30(42)13-16-44(31,43)9)62-38(60)27-19-26(37(58)59)40(27,3)4/h20,24-27,30-31,33H,11-19,21-23H2,1-10H3,(H,51,57)(H,52,61)(H,53,54)(H,58,59)/t25-,26+,27-,30+,31-,33+,42+,43-,44-,45-/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 870.07 g/mol, XLogP of 7.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]azetidine-3-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 164762439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).