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

C31H47ClN4O4 — CID 11563236

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

(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 11563236) has the molecular formula C31H47ClN4O4 and a molecular weight of 575.19 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-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-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 11563236
• Molecular Formula: C31H47ClN4O4
• Molecular Weight: 575.19 g/mol
• Exact Mass: 574.33
• IUPAC Name: (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(C)(C)CNCC(O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C31H46N4O4.ClH/c1-30(2,3)20-32-18-24(36)19-33-27(37)25(17-21-13-14-22-10-7-8-11-23(22)16-21)34-28(38)26-12-9-15-35(26)29(39)31(4,5)6;/h7-8,10-11,13-14,16,24-26,32,36H,9,12,15,17-20H2,1-6H3,(H,33,37)(H,34,38);1H/t24?,25-,26+;/m1./s1
• InChIKey: LSLHXHJUVNVRCN-JQJUVPOZSA-N
• XLogP: 3.44
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.19
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-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-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 11563236) is (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-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-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-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-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)CNCC(O)CNC(=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-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is LSLHXHJUVNVRCN-JQJUVPOZSA-N. The full InChI is InChI=1S/C31H46N4O4.ClH/c1-30(2,3)20-32-18-24(36)19-33-27(37)25(17-21-13-14-22-10-7-8-11-23(22)16-21)34-28(38)26-12-9-15-35(26)29(39)31(4,5)6;/h7-8,10-11,13-14,16,24-26,32,36H,9,12,15,17-20H2,1-6H3,(H,33,37)(H,34,38);1H/t24?,25-,26+;/m1./s1.

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

(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[[3-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 575.19 g/mol, XLogP of 3.44, 10 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-(2,2-dimethylpropylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 11563236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).