[(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

C40H44FN7O8 — CID 118481609

About [(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

[(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 (PubChem CID 118481609) has the molecular formula C40H44FN7O8 and a molecular weight of 769.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 118481609
• Molecular Formula: C40H44FN7O8
• Molecular Weight: 769.83 g/mol
• Exact Mass: 769.32
• IUPAC Name: [(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
• SMILES: CC1(C(N)=O)Cc2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1N(c1ccc(F)cc1)C1CCCN1[C@@]1(C(=O)NC(=O)O)c2ccc(cc2)CC1(C)C(N)=O
• InChI: InChI=1S/C40H44FN7O8/c1-37(31(42)49)21-23-7-11-25(12-8-23)39(37,33(51)44-35(53)54)46-19-3-5-29(46)48(28-17-15-27(41)16-18-28)30-6-4-20-47(30)40(34(52)45-36(55)56)26-13-9-24(10-14-26)22-38(40,2)32(43)50/h7-18,29-30H,3-6,19-22H2,1-2H3,(H2,42,49)(H2,43,50)(H,44,51)(H,45,52)(H,53,54)(H,55,56)/t29?,30?,37?,38?,39-,40-/m1/s1
• InChIKey: PQTARUXHPCFTBQ-VHTMWKBNSA-N
• XLogP: 2.95
• TPSA: 228.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.83
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC1(C(N)=O)Cc2ccc(cc2)[C@]1(C(=O)NC(=O)O)N1CCCC1N(c1ccc(F)cc1)C1CCCN1[C@@]1(C(=O)NC(=O)O)c2ccc(cc2)CC1(C)C(N)=O.

What is the InChIKey of [(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?

The InChIKey is PQTARUXHPCFTBQ-VHTMWKBNSA-N. The full InChI is InChI=1S/C40H44FN7O8/c1-37(31(42)49)21-23-7-11-25(12-8-23)39(37,33(51)44-35(53)54)46-19-3-5-29(46)48(28-17-15-27(41)16-18-28)30-6-4-20-47(30)40(34(52)45-36(55)56)26-13-9-24(10-14-26)22-38(40,2)32(43)50/h7-18,29-30H,3-6,19-22H2,1-2H3,(H2,42,49)(H2,43,50)(H,44,51)(H,45,52)(H,53,54)(H,55,56)/t29?,30?,37?,38?,39-,40-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 769.83 g/mol, XLogP of 2.95, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 118481609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).