(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride

C32H34Cl2N2O6 — CID 24750066

About (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride

(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride (PubChem CID 24750066) has the molecular formula C32H34Cl2N2O6 and a molecular weight of 613.54 g/mol. Its IUPAC name is (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride
• PubChem CID: 24750066
• Molecular Formula: C32H34Cl2N2O6
• Molecular Weight: 613.54 g/mol
• Exact Mass: 612.18
• IUPAC Name: (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.O=C(O)[C@@H]1CCCN1Cc1cc2ccccc2c(-c2c(O)c(CN3CCC[C@H]3C(=O)O)cc3ccccc23)c1O
• InChI: InChI=1S/C32H32N2O6.2ClH/c35-29-21(17-33-13-5-11-25(33)31(37)38)15-19-7-1-3-9-23(19)27(29)28-24-10-4-2-8-20(24)16-22(30(28)36)18-34-14-6-12-26(34)32(39)40;;/h1-4,7-10,15-16,25-26,35-36H,5-6,11-14,17-18H2,(H,37,38)(H,39,40);2*1H/t25-,26-;;/m0../s1
• InChIKey: AYQRQZYRMHCAHV-HWTGJJCHSA-N
• XLogP: 6.01
• TPSA: 121.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.54
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride?

The IUPAC name of (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride (CID 24750066) is (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride?

The canonical SMILES for (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)[C@@H]1CCCN1Cc1cc2ccccc2c(-c2c(O)c(CN3CCC[C@H]3C(=O)O)cc3ccccc23)c1O.

What is the InChIKey of (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride?

The InChIKey is AYQRQZYRMHCAHV-HWTGJJCHSA-N. The full InChI is InChI=1S/C32H32N2O6.2ClH/c35-29-21(17-33-13-5-11-25(33)31(37)38)15-19-7-1-3-9-23(19)27(29)28-24-10-4-2-8-20(24)16-22(30(28)36)18-34-14-6-12-26(34)32(39)40;;/h1-4,7-10,15-16,25-26,35-36H,5-6,11-14,17-18H2,(H,37,38)(H,39,40);2*1H/t25-,26-;;/m0../s1.

What are the key properties of (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride?

(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride has a molecular weight of 613.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 24750066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).