(2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C34H35FN2O5 — CID 170587253

About (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587253) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587253
• Molecular Formula: C34H35FN2O5
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
• SMILES: COc1ccc(CN(C)C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(F)cccc3C3CC3)C(=O)O)cccc12
• InChI: InChI=1S/C34H35FN2O5/c1-37(2)19-22-16-17-29(41-3)31(32(22)42-4)26-12-6-9-23-21(8-5-11-25(23)26)18-28(34(39)40)36-33(38)30-24(20-14-15-20)10-7-13-27(30)35/h5-13,16-17,20,28H,14-15,18-19H2,1-4H3,(H,36,38)(H,39,40)/t28-/m0/s1
• InChIKey: RFCAXRYPWXNOLE-NDEPHWFRSA-N
• XLogP: 6.03
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 170587253) is (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CN(C)C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(F)cccc3C3CC3)C(=O)O)cccc12.

What is the InChIKey of (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is RFCAXRYPWXNOLE-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-37(2)19-22-16-17-29(41-3)31(32(22)42-4)26-12-6-9-23-21(8-5-11-25(23)26)18-28(34(39)40)36-33(38)30-24(20-14-15-20)10-7-13-27(30)35/h5-13,16-17,20,28H,14-15,18-19H2,1-4H3,(H,36,38)(H,39,40)/t28-/m0/s1.

What are the key properties of (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?

(2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 570.66 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).