[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid

C45H53N7O8 — CID 67531301

IUPAC[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
SMILESCc1ccc(N2[C@@H](C3CCCN3[C@@]3(C(=O)NC(=O)O)c4ccc(cc4)C3(C)CC(N)=O)CC[C@@H]2C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)cc1
InChIInChI=1S/C45H53N7O8/c1-26-8-18-31(19-9-26)52-34(32-6-4-22-50(32)44(38(55)48-40(57)58)29-14-10-27(11-15-29)42(44,2)24-36(46)53)20-21-35(52)33-7-5-23-51(33)45(39(56)49-41(59)60)30-16-12-28(13-17-30)43(45,3)25-37(47)54/h8-19,32-35H,4-7,20-25H2,1-3H3,(H2,46,53)(H2,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)/t32?,33?,34-,35-,42?,43?,44-,45-/m1/s1
InChIKeyTZIDYILXFVMESK-XMBUBXELSA-N
MW819.96 g/mol
LogP3.93
Rot. Bonds11

About [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (PubChem CID 67531301) has the molecular formula C45H53N7O8 and a molecular weight of 819.96 g/mol. Its IUPAC name is [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
PubChem CID67531301
Molecular FormulaC45H53N7O8
Molecular Weight819.96 g/mol
Exact Mass819.40
IUPAC Name[(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid
SMILESCc1ccc(N2[C@@H](C3CCCN3[C@@]3(C(=O)NC(=O)O)c4ccc(cc4)C3(C)CC(N)=O)CC[C@@H]2C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)cc1
InChIInChI=1S/C45H53N7O8/c1-26-8-18-31(19-9-26)52-34(32-6-4-22-50(32)44(38(55)48-40(57)58)29-14-10-27(11-15-29)42(44,2)24-36(46)53)20-21-35(52)33-7-5-23-51(33)45(39(56)49-41(59)60)30-16-12-28(13-17-30)43(45,3)25-37(47)54/h8-19,32-35H,4-7,20-25H2,1-3H3,(H2,46,53)(H2,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)/t32?,33?,34-,35-,42?,43?,44-,45-/m1/s1
InChIKeyTZIDYILXFVMESK-XMBUBXELSA-N
XLogP3.93
TPSA228.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 53.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid (CID 67531301) is [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid is Cc1ccc(N2[C@@H](C3CCCN3[C@@]3(C(=O)NC(=O)O)c4ccc(cc4)C3(C)CC(N)=O)CC[C@@H]2C2CCCN2[C@@]2(C(=O)NC(=O)O)c3ccc(cc3)C2(C)CC(N)=O)cc1.
What is the InChIKey of [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-2-yl]pyrrolidin-1-yl]-3-methylbicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]carbamic acid?
The InChIKey is TZIDYILXFVMESK-XMBUBXELSA-N. The full InChI is InChI=1S/C45H53N7O8/c1-26-8-18-31(19-9-26)52-34(32-6-4-22-50(32)44(38(55)48-40(57)58)29-14-10-27(11-15-29)42(44,2)24-36(46)53)20-21-35(52)33-7-5-23-51(33)45(39(56)49-41(59)60)30-16-12-28(13-17-30)43(45,3)25-37(47)54/h8-19,32-35H,4-7,20-25H2,1-3H3,(H2,46,53)(H2,47,54)(H,48,55)(H,49,56)(H,57,58)(H,59,60)/t32?,33?,34-,35-,42?,43?,44-,45-/m1/s1.
What are the key properties of [(2S)-3-(2-amino-2-oxoethyl)-2-[2-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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 819.96 g/mol, XLogP of 3.93, 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-[(2R,5R)-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]-1-(4-methylphenyl)pyrrolidin-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 67531301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).