[(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid

C46H56FN7O10 — CID 68763322

IUPAC[(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid
SMILESCOc1ccc2cc1[C@@](C(=O)NC(=O)O)(N1CCCC1N(c1ccc(F)cc1)C1CCCN1[C@]1(C(=O)NC(=O)O)c3cc(ccc3OC)CC(C(N)=O)C1(C)C)C(C)(C)C(C(N)=O)C2
InChIInChI=1S/C46H56FN7O10/c1-43(2)31(37(48)55)23-25-11-17-33(63-5)29(21-25)45(43,39(57)50-41(59)60)52-19-7-9-35(52)54(28-15-13-27(47)14-16-28)36-10-8-20-53(36)46(40(58)51-42(61)62)30-22-26(12-18-34(30)64-6)24-32(38(49)56)44(46,3)4/h11-18,21-22,31-32,35-36H,7-10,19-20,23-24H2,1-6H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t31?,32?,35?,36?,45-,46-/m0/s1
InChIKeyXTFKGXLBTDFVGV-JOJLOEBJSA-N
MW885.99 g/mol
LogP4.24
Rot. Bonds11

About [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid

[(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid (PubChem CID 68763322) has the molecular formula C46H56FN7O10 and a molecular weight of 885.99 g/mol. Its IUPAC name is [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid
PubChem CID68763322
Molecular FormulaC46H56FN7O10
Molecular Weight885.99 g/mol
Exact Mass885.41
IUPAC Name[(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid
SMILESCOc1ccc2cc1[C@@](C(=O)NC(=O)O)(N1CCCC1N(c1ccc(F)cc1)C1CCCN1[C@]1(C(=O)NC(=O)O)c3cc(ccc3OC)CC(C(N)=O)C1(C)C)C(C)(C)C(C(N)=O)C2
InChIInChI=1S/C46H56FN7O10/c1-43(2)31(37(48)55)23-25-11-17-33(63-5)29(21-25)45(43,39(57)50-41(59)60)52-19-7-9-35(52)54(28-15-13-27(47)14-16-28)36-10-8-20-53(36)46(40(58)51-42(61)62)30-22-26(12-18-34(30)64-6)24-32(38(49)56)44(46,3)4/h11-18,21-22,31-32,35-36H,7-10,19-20,23-24H2,1-6H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t31?,32?,35?,36?,45-,46-/m0/s1
InChIKeyXTFKGXLBTDFVGV-JOJLOEBJSA-N
XLogP4.24
TPSA247.16 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.99
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid?
The IUPAC name of [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid (CID 68763322) is [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid.
What is the SMILES notation for [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid?
The canonical SMILES for [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid is COc1ccc2cc1[C@@](C(=O)NC(=O)O)(N1CCCC1N(c1ccc(F)cc1)C1CCCN1[C@]1(C(=O)NC(=O)O)c3cc(ccc3OC)CC(C(N)=O)C1(C)C)C(C)(C)C(C(N)=O)C2.
What is the InChIKey of [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid?
The InChIKey is XTFKGXLBTDFVGV-JOJLOEBJSA-N. The full InChI is InChI=1S/C46H56FN7O10/c1-43(2)31(37(48)55)23-25-11-17-33(63-5)29(21-25)45(43,39(57)50-41(59)60)52-19-7-9-35(52)54(28-15-13-27(47)14-16-28)36-10-8-20-53(36)46(40(58)51-42(61)62)30-22-26(12-18-34(30)64-6)24-32(38(49)56)44(46,3)4/h11-18,21-22,31-32,35-36H,7-10,19-20,23-24H2,1-6H3,(H2,48,55)(H2,49,56)(H,50,57)(H,51,58)(H,59,60)(H,61,62)/t31?,32?,35?,36?,45-,46-/m0/s1.
What are the key properties of [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid?
[(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid has a molecular weight of 885.99 g/mol, XLogP of 4.24, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-carbamoyl-2-[2-(N-[1-[(2S)-4-carbamoyl-2-(carboxycarbamoyl)-9-methoxy-3,3-dimethyl-2-bicyclo[4.3.1]deca-1(9),6(10),7-trienyl]pyrrolidin-2-yl]-4-fluoroanilino)pyrrolidin-1-yl]-9-methoxy-3,3-dimethylbicyclo[4.3.1]deca-1(9),6(10),7-triene-2-carbonyl]carbamic acid is sourced from PubChem (CID 68763322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).