[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid

C35H45NO9 — CID 66574889

About [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 66574889) has the molecular formula C35H45NO9 and a molecular weight of 623.74 g/mol. Its IUPAC name is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 66574889
• Molecular Formula: C35H45NO9
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.31
• IUPAC Name: [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C29H37NO2.C6H8O7/c1-22(2)30(23(3)4)18-17-27(26-13-9-6-10-14-26)28-19-25(20-31)15-16-29(28)32-21-24-11-7-5-8-12-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,22-23,27,31H,17-18,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t27-;/m1./s1
• InChIKey: CPLRIRYMCDVUAM-HZPIKELBSA-N
• XLogP: 5.15
• TPSA: 164.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 66574889) is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is CPLRIRYMCDVUAM-HZPIKELBSA-N. The full InChI is InChI=1S/C29H37NO2.C6H8O7/c1-22(2)30(23(3)4)18-17-27(26-13-9-6-10-14-26)28-19-25(20-31)15-16-29(28)32-21-24-11-7-5-8-12-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,22-23,27,31H,17-18,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t27-;/m1./s1.

What are the key properties of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 623.74 g/mol, XLogP of 5.15, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 66574889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).