1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

C32H49ClN4O4 — CID 158208750

About 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 158208750) has the molecular formula C32H49ClN4O4 and a molecular weight of 589.22 g/mol. Its IUPAC name is 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 158208750
• Molecular Formula: C32H49ClN4O4
• Molecular Weight: 589.22 g/mol
• Exact Mass: 588.34
• IUPAC Name: 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CCOC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCCNCC(C)C.Cl
• InChI: InChI=1S/C32H48N4O4.ClH/c1-6-40-32(4,5)31(39)36-19-11-14-28(36)30(38)35-27(29(37)34-18-10-9-17-33-22-23(2)3)21-24-15-16-25-12-7-8-13-26(25)20-24;/h7-8,12-13,15-16,20,23,27-28,33H,6,9-11,14,17-19,21-22H2,1-5H3,(H,34,37)(H,35,38);1H/t27-,28?;/m1./s1
• InChIKey: QVSJIAGEGDDIKX-RTJZFNRYSA-N
• XLogP: 4.24
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.22
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 158208750) is 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is CCOC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCCNCC(C)C.Cl.

What is the InChIKey of 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is QVSJIAGEGDDIKX-RTJZFNRYSA-N. The full InChI is InChI=1S/C32H48N4O4.ClH/c1-6-40-32(4,5)31(39)36-19-11-14-28(36)30(38)35-27(29(37)34-18-10-9-17-33-22-23(2)3)21-24-15-16-25-12-7-8-13-26(25)20-24;/h7-8,12-13,15-16,20,23,27-28,33H,6,9-11,14,17-19,21-22H2,1-5H3,(H,34,37)(H,35,38);1H/t27-,28?;/m1./s1.

What are the key properties of 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 589.22 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxy-2-methylpropanoyl)-N-[(2R)-1-[4-(2-methylpropylamino)butylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158208750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).