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

C52H74F3N5O8 — CID 164762425

About 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

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 (PubChem CID 164762425) has the molecular formula C52H74F3N5O8 and a molecular weight of 954.18 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-[[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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164762425
• Molecular Formula: C52H74F3N5O8
• Molecular Weight: 954.18 g/mol
• Exact Mass: 953.55
• IUPAC Name: 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
• SMILES: 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)nn3CCN3CCOCC3)CC2)CC1=O
• InChI: InChI=1S/C52H74F3N5O8/c1-29(2)39-34(61)28-51(57-44(66)50(18-19-50)56-41(62)33-27-37(52(53,54)55)58-60(33)21-20-59-22-24-67-25-23-59)17-16-48(8)30(40(39)51)10-11-36-47(7)14-13-38(46(5,6)35(47)12-15-49(36,48)9)68-43(65)32-26-31(42(63)64)45(32,3)4/h27,29-32,35-36,38H,10-26,28H2,1-9H3,(H,56,62)(H,57,66)(H,63,64)/t30-,31+,32-,35+,36-,38+,47+,48-,49-,51-/m1/s1
• InChIKey: IWVSLVPMAMSTRD-SZYPAVRKSA-N
• XLogP: 8.00
• TPSA: 169.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.18
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[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?

The IUPAC name of 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) is 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.

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-[[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?

The canonical SMILES for 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 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)nn3CCN3CCOCC3)CC2)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-[[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?

The InChIKey is IWVSLVPMAMSTRD-SZYPAVRKSA-N. The full InChI is InChI=1S/C52H74F3N5O8/c1-29(2)39-34(61)28-51(57-44(66)50(18-19-50)56-41(62)33-27-37(52(53,54)55)58-60(33)21-20-59-22-24-67-25-23-59)17-16-48(8)30(40(39)51)10-11-36-47(7)14-13-38(46(5,6)35(47)12-15-49(36,48)9)68-43(65)32-26-31(42(63)64)45(32,3)4/h27,29-32,35-36,38H,10-26,28H2,1-9H3,(H,56,62)(H,57,66)(H,63,64)/t30-,31+,32-,35+,36-,38+,47+,48-,49-,51-/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-[[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?

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 has a molecular weight of 954.18 g/mol, XLogP of 8.00, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[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 is sourced from PubChem (CID 164762425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).