[(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid

C46H56FN7O8 — CID 68763153

IUPAC[(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid
SMILESC[C@H]1CCN([C@]2(C(=O)NC(=O)O)c3ccc(cc3)CC(C(N)=O)C2(C)C)[C@H]1N(c1ccc(F)cc1)[C@H]1[C@@H](C)CCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)CC(C(N)=O)C1(C)C
InChIInChI=1S/C46H56FN7O8/c1-25-19-21-52(45(39(57)50-41(59)60)29-11-7-27(8-12-29)23-33(35(48)55)43(45,3)4)37(25)54(32-17-15-31(47)16-18-32)38-26(2)20-22-53(38)46(40(58)51-42(61)62)30-13-9-28(10-14-30)24-34(36(49)56)44(46,5)6/h7-18,25-26,33-34,37-38H,19-24H2,1-6H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t25-,26-,33?,34?,37-,38-,45-,46-/m0/s1
InChIKeyOBSSLXGTMICQCM-FDVOCHSVSA-N
MW853.99 g/mol
LogP4.71
Rot. Bonds9

About [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid

[(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid (PubChem CID 68763153) has the molecular formula C46H56FN7O8 and a molecular weight of 853.99 g/mol. Its IUPAC name is [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid
PubChem CID68763153
Molecular FormulaC46H56FN7O8
Molecular Weight853.99 g/mol
Exact Mass853.42
IUPAC Name[(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid
SMILESC[C@H]1CCN([C@]2(C(=O)NC(=O)O)c3ccc(cc3)CC(C(N)=O)C2(C)C)[C@H]1N(c1ccc(F)cc1)[C@H]1[C@@H](C)CCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)CC(C(N)=O)C1(C)C
InChIInChI=1S/C46H56FN7O8/c1-25-19-21-52(45(39(57)50-41(59)60)29-11-7-27(8-12-29)23-33(35(48)55)43(45,3)4)37(25)54(32-17-15-31(47)16-18-32)38-26(2)20-22-53(38)46(40(58)51-42(61)62)30-13-9-28(10-14-30)24-34(36(49)56)44(46,5)6/h7-18,25-26,33-34,37-38H,19-24H2,1-6H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t25-,26-,33?,34?,37-,38-,45-,46-/m0/s1
InChIKeyOBSSLXGTMICQCM-FDVOCHSVSA-N
XLogP4.71
TPSA228.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.99
LogP ≤ 54.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid with MolForge

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Related Compounds

[(2S)-3-carbamoyl-2-[2-(N-[1-[(2S)-3-carbamoyl-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-3-methylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
CID 118481609
[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-[2-[(2R,5R)-5-[1-[(2S,3R)-3-(1-amino-1-oxopropan-2-yl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
CID 67536554
[(2S)-4-carbamoyl-2-[2-[(2R,5R)-5-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[3.2.2]nona-1(7),5,8-trienyl]pyrrolidin-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
CID 68781047
1-[ethyl-(4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782434
N-(2-cyclohexylethyl)-4-[[N-[(4-fluorophenyl)methyl]-4-methylanilino]methyl]-4-methylpiperidine-1-carboxamide
CID 143643776
[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid
CID 68769654
4-(4-fluorophenyl)-4-methoxycyclohexane-1-carboxamide
CID 89478672
[(2S)-1-[4-(N-ethyl-4-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67530463
(1S)-2,2-bis(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 129382428
3-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
CID 90808912
ethyl 4-[3-(N-acetyl-4-fluoroanilino)propanoylamino]piperidine-1-carboxylate
CID 113126879
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid?
The IUPAC name of [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid (CID 68763153) is [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid.
What is the SMILES notation for [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid?
The canonical SMILES for [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid is C[C@H]1CCN([C@]2(C(=O)NC(=O)O)c3ccc(cc3)CC(C(N)=O)C2(C)C)[C@H]1N(c1ccc(F)cc1)[C@H]1[C@@H](C)CCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)CC(C(N)=O)C1(C)C.
What is the InChIKey of [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid?
The InChIKey is OBSSLXGTMICQCM-FDVOCHSVSA-N. The full InChI is InChI=1S/C46H56FN7O8/c1-25-19-21-52(45(39(57)50-41(59)60)29-11-7-27(8-12-29)23-33(35(48)55)43(45,3)4)37(25)54(32-17-15-31(47)16-18-32)38-26(2)20-22-53(38)46(40(58)51-42(61)62)30-13-9-28(10-14-30)24-34(36(49)56)44(46,5)6/h7-18,25-26,33-34,37-38H,19-24H2,1-6H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t25-,26-,33?,34?,37-,38-,45-,46-/m0/s1.
What are the key properties of [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid?
[(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid has a molecular weight of 853.99 g/mol, XLogP of 4.71, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-carbamoyl-2-[(2S,3S)-2-(N-[(2S,3S)-1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-3,3-dimethyl-2-bicyclo[4.2.2]deca-1(8),6,9-trienyl]-3-methylpyrrolidin-2-yl]-4-fluoroanilino)-3-methylpyrrolidin-1-yl]-3,3-dimethylbicyclo[4.2.2]deca-1(8),6,9-triene-2-carbonyl]carbamic acid is sourced from PubChem (CID 68763153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).