[(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium

C40H62N5O8+ — CID 143635341

About [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium

[(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium (PubChem CID 143635341) has the molecular formula C40H62N5O8+ and a molecular weight of 740.96 g/mol. Its IUPAC name is [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium.

Molecular Properties

• Compound Name: [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium
• PubChem CID: 143635341
• Molecular Formula: C40H62N5O8+
• Molecular Weight: 740.96 g/mol
• Exact Mass: 740.46
• IUPAC Name: [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium
• SMILES: COc1c(CN[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@H]([C@H](C)O)[C@@H]([OH2+])CO)cccc1-c1cc(C(=O)N[C@H](CC(=O)O)CN(C)C)cc(N(C)C)c1
• InChI: InChI=1S/C40H61N5O8/c1-22-31-16-27(40(31,3)4)17-32(22)43-39(52)36(35(23(2)47)33(48)21-46)41-19-24-11-10-12-30(37(24)53-9)25-13-26(15-29(14-25)45(7)8)38(51)42-28(18-34(49)50)20-44(5)6/h10-15,22-23,27-28,31-33,35-36,41,46-48H,16-21H2,1-9H3,(H,42,51)(H,43,52)(H,49,50)/p+1/t22-,23-,27+,28+,31-,32-,33-,35+,36-/m0/s1
• InChIKey: SOAMGFKDVLEYCA-KRDNJIFFSA-O
• XLogP: 2.29
• TPSA: 186.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.96
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium?

The IUPAC name of [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium (CID 143635341) is [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium.

What is the SMILES notation for [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium?

The canonical SMILES for [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium is COc1c(CN[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@H]([C@H](C)O)[C@@H]([OH2+])CO)cccc1-c1cc(C(=O)N[C@H](CC(=O)O)CN(C)C)cc(N(C)C)c1.

What is the InChIKey of [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium?

The InChIKey is SOAMGFKDVLEYCA-KRDNJIFFSA-O. The full InChI is InChI=1S/C40H61N5O8/c1-22-31-16-27(40(31,3)4)17-32(22)43-39(52)36(35(23(2)47)33(48)21-46)41-19-24-11-10-12-30(37(24)53-9)25-13-26(15-29(14-25)45(7)8)38(51)42-28(18-34(49)50)20-44(5)6/h10-15,22-23,27-28,31-33,35-36,41,46-48H,16-21H2,1-9H3,(H,42,51)(H,43,52)(H,49,50)/p+1/t22-,23-,27+,28+,31-,32-,33-,35+,36-/m0/s1.

What are the key properties of [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium?

[(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium has a molecular weight of 740.96 g/mol, XLogP of 2.29, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-4-[[3-[3-[[(2R)-1-carboxy-3-(dimethylamino)propan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methylamino]-1-hydroxy-3-[(1S)-1-hydroxyethyl]-5-oxo-5-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]oxidanium is sourced from PubChem (CID 143635341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).