(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

C30H45ClN4O4 — CID 21021085

About (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 21021085) has the molecular formula C30H45ClN4O4 and a molecular weight of 561.17 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 21021085
• Molecular Formula: C30H45ClN4O4
• Molecular Weight: 561.17 g/mol
• Exact Mass: 560.31
• IUPAC Name: (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(C)(O)CNCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C30H44N4O4.ClH/c1-29(2,3)28(37)34-17-8-12-25(34)27(36)33-24(26(35)32-16-9-15-31-20-30(4,5)38)19-21-13-14-22-10-6-7-11-23(22)18-21;/h6-7,10-11,13-14,18,24-25,31,38H,8-9,12,15-17,19-20H2,1-5H3,(H,32,35)(H,33,36);1H/t24-,25+;/m1./s1
• InChIKey: LCKQBDYQCWLYPJ-KGQXAQPSSA-N
• XLogP: 3.19
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
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 (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 21021085) is (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)(O)CNCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C.Cl.

What is the InChIKey of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is LCKQBDYQCWLYPJ-KGQXAQPSSA-N. The full InChI is InChI=1S/C30H44N4O4.ClH/c1-29(2,3)28(37)34-17-8-12-25(34)27(36)33-24(26(35)32-16-9-15-31-20-30(4,5)38)19-21-13-14-22-10-6-7-11-23(22)18-21;/h6-7,10-11,13-14,18,24-25,31,38H,8-9,12,15-17,19-20H2,1-5H3,(H,32,35)(H,33,36);1H/t24-,25+;/m1./s1.

What are the key properties of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 561.17 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxy-2-methylpropyl)amino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 21021085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).