2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C40H53N9O8 — CID 176548952

About 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 176548952) has the molecular formula C40H53N9O8 and a molecular weight of 787.92 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 176548952
• Molecular Formula: C40H53N9O8
• Molecular Weight: 787.92 g/mol
• Exact Mass: 787.40
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• SMILES: N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OCC3CN(CC4CCN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4)C3)cc12
• InChI: InChI=1S/C40H53N9O8/c41-18-30-15-29-16-35(29)49(30)36(50)19-43-40(56)32-3-6-42-34-2-1-31(17-33(32)34)57-26-28-21-47(22-28)20-27-4-7-48(8-5-27)37(51)23-44-9-11-45(24-38(52)53)13-14-46(12-10-44)25-39(54)55/h1-3,6,17,27-30,35H,4-5,7-16,19-26H2,(H,43,56)(H,52,53)(H,54,55)/t29-,30+,35+/m1/s1
• InChIKey: ZTQBLDZKZXRYSM-AAYZJPSRSA-N
• XLogP: 0.12
• TPSA: 203.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.92
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 176548952) is 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2ccc(OCC3CN(CC4CCN(C(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC4)C3)cc12.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is ZTQBLDZKZXRYSM-AAYZJPSRSA-N. The full InChI is InChI=1S/C40H53N9O8/c41-18-30-15-29-16-35(29)49(30)36(50)19-43-40(56)32-3-6-42-34-2-1-31(17-33(32)34)57-26-28-21-47(22-28)20-27-4-7-48(8-5-27)37(51)23-44-9-11-45(24-38(52)53)13-14-46(12-10-44)25-39(54)55/h1-3,6,17,27-30,35H,4-5,7-16,19-26H2,(H,43,56)(H,52,53)(H,54,55)/t29-,30+,35+/m1/s1.

What are the key properties of 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 787.92 g/mol, XLogP of 0.12, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-[4-[[3-[[4-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]azetidin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 176548952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).