[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid

C47H50F3N7O8 — CID 67240696

IUPAC[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
SMILESCc1c(C)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)n(-c2ccc(C(F)(F)F)cc2)c1C1CCCN1[C@@]1(C(=O)NC(=O)O)c2ccc(cc2)C1(C)CC(N)=O
InChIInChI=1S/C47H50F3N7O8/c1-25-26(2)38(34-8-6-22-56(34)46(40(61)54-42(64)65)30-15-11-28(12-16-30)44(46,4)24-36(52)59)57(32-19-17-31(18-20-32)47(48,49)50)37(25)33-7-5-21-55(33)45(39(60)53-41(62)63)29-13-9-27(10-14-29)43(45,3)23-35(51)58/h9-20,33-34H,5-8,21-24H2,1-4H3,(H2,51,58)(H2,52,59)(H,53,60)(H,54,61)(H,62,63)(H,64,65)/t33?,34?,43?,44?,45-,46-/m1/s1
InChIKeyAMSFHEQOLIZXET-OFBXGZQSSA-N
MW897.95 g/mol
LogP6.06
Rot. Bonds11

About [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid

[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (PubChem CID 67240696) has the molecular formula C47H50F3N7O8 and a molecular weight of 897.95 g/mol. Its IUPAC name is [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
PubChem CID67240696
Molecular FormulaC47H50F3N7O8
Molecular Weight897.95 g/mol
Exact Mass897.37
IUPAC Name[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
SMILESCc1c(C)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)n(-c2ccc(C(F)(F)F)cc2)c1C1CCCN1[C@@]1(C(=O)NC(=O)O)c2ccc(cc2)C1(C)CC(N)=O
InChIInChI=1S/C47H50F3N7O8/c1-25-26(2)38(34-8-6-22-56(34)46(40(61)54-42(64)65)30-15-11-28(12-16-30)44(46,4)24-36(52)59)57(32-19-17-31(18-20-32)47(48,49)50)37(25)33-7-5-21-55(33)45(39(60)53-41(62)63)29-13-9-27(10-14-29)43(45,3)23-35(51)58/h9-20,33-34H,5-8,21-24H2,1-4H3,(H2,51,58)(H2,52,59)(H,53,60)(H,54,61)(H,62,63)(H,64,65)/t33?,34?,43?,44?,45-,46-/m1/s1
InChIKeyAMSFHEQOLIZXET-OFBXGZQSSA-N
XLogP6.06
TPSA230.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.95
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?
The IUPAC name of [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (CID 67240696) is [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid.
What is the SMILES notation for [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?
The canonical SMILES for [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid is Cc1c(C)c(C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)n(-c2ccc(C(F)(F)F)cc2)c1C1CCCN1[C@@]1(C(=O)NC(=O)O)c2ccc(cc2)C1(C)CC(N)=O.
What is the InChIKey of [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?
The InChIKey is AMSFHEQOLIZXET-OFBXGZQSSA-N. The full InChI is InChI=1S/C47H50F3N7O8/c1-25-26(2)38(34-8-6-22-56(34)46(40(61)54-42(64)65)30-15-11-28(12-16-30)44(46,4)24-36(52)59)57(32-19-17-31(18-20-32)47(48,49)50)37(25)33-7-5-21-55(33)45(39(60)53-41(62)63)29-13-9-27(10-14-29)43(45,3)23-35(51)58/h9-20,33-34H,5-8,21-24H2,1-4H3,(H2,51,58)(H2,52,59)(H,53,60)(H,54,61)(H,62,63)(H,64,65)/t33?,34?,43?,44?,45-,46-/m1/s1.
What are the key properties of [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?
[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid has a molecular weight of 897.95 g/mol, XLogP of 6.06, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[5-[1-[(2S)-3-(2-amino-2-oxoethyl)-2-(carboxycarbamoyl)-3-methyl-2-bicyclo[2.2.2]octa-1(6),4,7-trienyl]pyrrolidin-2-yl]-3,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid is sourced from PubChem (CID 67240696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).