1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid

C44H51F6N7O7S — CID 170759142

IUPAC1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OCC1(C(=O)O)CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C44H51F6N7O7S/c1-27(64-26-40(39(62)63)11-3-2-4-12-40)33(37(60)54-16-9-29(10-17-54)35-51-15-18-65-35)53-34(58)32-22-55(23-41(32)24-56(25-41)38(61)42(13-14-42)44(48,49)50)36(59)30-19-52-57(21-30)20-28-5-7-31(8-6-28)43(45,46)47/h5-8,15,18-19,21,27,29,32-33H,2-4,9-14,16-17,20,22-26H2,1H3,(H,53,58)(H,62,63)/t27-,32+,33+/m1/s1
InChIKeyNQEAQORIYYQTBB-LGBXHZPNSA-N
MW935.99 g/mol
LogP5.98
Rot. Bonds13

About 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid

1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 170759142) has the molecular formula C44H51F6N7O7S and a molecular weight of 935.99 g/mol. Its IUPAC name is 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID170759142
Molecular FormulaC44H51F6N7O7S
Molecular Weight935.99 g/mol
Exact Mass935.35
IUPAC Name1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](OCC1(C(=O)O)CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C44H51F6N7O7S/c1-27(64-26-40(39(62)63)11-3-2-4-12-40)33(37(60)54-16-9-29(10-17-54)35-51-15-18-65-35)53-34(58)32-22-55(23-41(32)24-56(25-41)38(61)42(13-14-42)44(48,49)50)36(59)30-19-52-57(21-30)20-28-5-7-31(8-6-28)43(45,46)47/h5-8,15,18-19,21,27,29,32-33H,2-4,9-14,16-17,20,22-26H2,1H3,(H,53,58)(H,62,63)/t27-,32+,33+/m1/s1
InChIKeyNQEAQORIYYQTBB-LGBXHZPNSA-N
XLogP5.98
TPSA167.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.99
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid (CID 170759142) is 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid is C[C@@H](OCC1(C(=O)O)CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2)C(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NQEAQORIYYQTBB-LGBXHZPNSA-N. The full InChI is InChI=1S/C44H51F6N7O7S/c1-27(64-26-40(39(62)63)11-3-2-4-12-40)33(37(60)54-16-9-29(10-17-54)35-51-15-18-65-35)53-34(58)32-22-55(23-41(32)24-56(25-41)38(61)42(13-14-42)44(48,49)50)36(59)30-19-52-57(21-30)20-28-5-7-31(8-6-28)43(45,46)47/h5-8,15,18-19,21,27,29,32-33H,2-4,9-14,16-17,20,22-26H2,1H3,(H,53,58)(H,62,63)/t27-,32+,33+/m1/s1.
What are the key properties of 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid?
1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 935.99 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-4-oxo-4-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butan-2-yl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170759142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).