(3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid

C40H61N5O8 — CID 143635342

About (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid

(3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid (PubChem CID 143635342) has the molecular formula C40H61N5O8 and a molecular weight of 739.96 g/mol. Its IUPAC name is (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid
• PubChem CID: 143635342
• Molecular Formula: C40H61N5O8
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.45
• IUPAC Name: (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid
• 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](O)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)/t22-,23-,27+,28+,31-,32-,33-,35+,36-/m0/s1
• InChIKey: SOAMGFKDVLEYCA-KRDNJIFFSA-N
• XLogP: 2.56
• TPSA: 183.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid?

The IUPAC name of (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid (CID 143635342) is (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid.

What is the SMILES notation for (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid?

The canonical SMILES for (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid 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](O)CO)cccc1-c1cc(C(=O)N[C@H](CC(=O)O)CN(C)C)cc(N(C)C)c1.

What is the InChIKey of (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid?

The InChIKey is SOAMGFKDVLEYCA-KRDNJIFFSA-N. 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)/t22-,23-,27+,28+,31-,32-,33-,35+,36-/m0/s1.

What are the key properties of (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid?

(3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid has a molecular weight of 739.96 g/mol, XLogP of 2.56, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[3-[3-[[[(2S,3R,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-5-(dimethylamino)benzoyl]amino]-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 143635342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).