(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

C31H45NO7 — CID 22865836

About (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (PubChem CID 22865836) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol. Its IUPAC name is (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• PubChem CID: 22865836
• Molecular Formula: C31H45NO7
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.32
• IUPAC Name: (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
• SMILES: COc1ccc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)cc1OCc1ccccc1
• InChI: InChI=1S/C31H45NO7/c1-20(2)24(18-25(26(33)15-21(3)29(34)35)32-30(36)39-31(4,5)6)16-23-13-14-27(37-7)28(17-23)38-19-22-11-9-8-10-12-22/h8-14,17,20-21,24-26,33H,15-16,18-19H2,1-7H3,(H,32,36)(H,34,35)/t21-,24+,25+,26+/m1/s1
• InChIKey: ZZBTVVKMUTUSHL-NDEVUPSOSA-N
• XLogP: 5.84
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The IUPAC name of (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (CID 22865836) is (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

What is the SMILES notation for (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The canonical SMILES for (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is COc1ccc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C(C)C)cc1OCc1ccccc1.

What is the InChIKey of (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

The InChIKey is ZZBTVVKMUTUSHL-NDEVUPSOSA-N. The full InChI is InChI=1S/C31H45NO7/c1-20(2)24(18-25(26(33)15-21(3)29(34)35)32-30(36)39-31(4,5)6)16-23-13-14-27(37-7)28(17-23)38-19-22-11-9-8-10-12-22/h8-14,17,20-21,24-26,33H,15-16,18-19H2,1-7H3,(H,32,36)(H,34,35)/t21-,24+,25+,26+/m1/s1.

What are the key properties of (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?

(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid has a molecular weight of 543.70 g/mol, XLogP of 5.84, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is sourced from PubChem (CID 22865836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).