[(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid

C49H56FN7O8 — CID 67240678

IUPAC[(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
SMILESCc1cc(F)ccc1-n1c(C2CCCN2[C@]2(C(=O)NC(=O)O)c3ccc(cc3)C(C(N)=O)C2(C)C)c(C)c(C)c1C1CCCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)C(C(N)=O)C1(C)C
InChIInChI=1S/C49H56FN7O8/c1-25-24-32(50)20-21-33(25)57-38(34-10-8-22-55(34)48(42(60)53-44(62)63)30-16-12-28(13-17-30)36(40(51)58)46(48,4)5)26(2)27(3)39(57)35-11-9-23-56(35)49(43(61)54-45(64)65)31-18-14-29(15-19-31)37(41(52)59)47(49,6)7/h12-21,24,34-37H,8-11,22-23H2,1-7H3,(H2,51,58)(H2,52,59)(H,53,60)(H,54,61)(H,62,63)(H,64,65)/t34?,35?,36?,37?,48-,49-/m0/s1
InChIKeyGAGFCAAYRXFFDZ-ZYHRFBGXSA-N
MW890.03 g/mol
LogP6.41
Rot. Bonds9

About [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid

[(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (PubChem CID 67240678) has the molecular formula C49H56FN7O8 and a molecular weight of 890.03 g/mol. Its IUPAC name is [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
PubChem CID67240678
Molecular FormulaC49H56FN7O8
Molecular Weight890.03 g/mol
Exact Mass889.42
IUPAC Name[(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid
SMILESCc1cc(F)ccc1-n1c(C2CCCN2[C@]2(C(=O)NC(=O)O)c3ccc(cc3)C(C(N)=O)C2(C)C)c(C)c(C)c1C1CCCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)C(C(N)=O)C1(C)C
InChIInChI=1S/C49H56FN7O8/c1-25-24-32(50)20-21-33(25)57-38(34-10-8-22-55(34)48(42(60)53-44(62)63)30-16-12-28(13-17-30)36(40(51)58)46(48,4)5)26(2)27(3)39(57)35-11-9-23-56(35)49(43(61)54-45(64)65)31-18-14-29(15-19-31)37(41(52)59)47(49,6)7/h12-21,24,34-37H,8-11,22-23H2,1-7H3,(H2,51,58)(H2,52,59)(H,53,60)(H,54,61)(H,62,63)(H,64,65)/t34?,35?,36?,37?,48-,49-/m0/s1
InChIKeyGAGFCAAYRXFFDZ-ZYHRFBGXSA-N
XLogP6.41
TPSA230.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.03
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-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-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?
The IUPAC name of [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid (CID 67240678) is [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid.
What is the SMILES notation for [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?
The canonical SMILES for [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid is Cc1cc(F)ccc1-n1c(C2CCCN2[C@]2(C(=O)NC(=O)O)c3ccc(cc3)C(C(N)=O)C2(C)C)c(C)c(C)c1C1CCCN1[C@]1(C(=O)NC(=O)O)c2ccc(cc2)C(C(N)=O)C1(C)C.
What is the InChIKey of [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?
The InChIKey is GAGFCAAYRXFFDZ-ZYHRFBGXSA-N. The full InChI is InChI=1S/C49H56FN7O8/c1-25-24-32(50)20-21-33(25)57-38(34-10-8-22-55(34)48(42(60)53-44(62)63)30-16-12-28(13-17-30)36(40(51)58)46(48,4)5)26(2)27(3)39(57)35-11-9-23-56(35)49(43(61)54-45(64)65)31-18-14-29(15-19-31)37(41(52)59)47(49,6)7/h12-21,24,34-37H,8-11,22-23H2,1-7H3,(H2,51,58)(H2,52,59)(H,53,60)(H,54,61)(H,62,63)(H,64,65)/t34?,35?,36?,37?,48-,49-/m0/s1.
What are the key properties of [(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid?
[(2S)-4-carbamoyl-2-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid has a molecular weight of 890.03 g/mol, XLogP of 6.41, 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-[2-[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-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrrol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbicyclo[3.2.2]nona-1(7),5,8-triene-2-carbonyl]carbamic acid is sourced from PubChem (CID 67240678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).