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

C25H35ClN4O4 — CID 11627313

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

(2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 11627313) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 11627313
• Molecular Formula: C25H35ClN4O4
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.23
• IUPAC Name: (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN.Cl
• InChI: InChI=1S/C25H34N4O4.ClH/c1-16(2)25(33)29-11-5-8-22(29)24(32)28-21(23(31)27-15-20(30)14-26)13-17-9-10-18-6-3-4-7-19(18)12-17;/h3-4,6-7,9-10,12,16,20-22,30H,5,8,11,13-15,26H2,1-2H3,(H,27,31)(H,28,32);1H/t20?,21-,22+;/m1./s1
• InChIKey: MSMCLSLIJSTIOE-VSBWUDJVSA-N
• XLogP: 1.37
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 11627313) is (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is CC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN.Cl.

What is the InChIKey of (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is MSMCLSLIJSTIOE-VSBWUDJVSA-N. The full InChI is InChI=1S/C25H34N4O4.ClH/c1-16(2)25(33)29-11-5-8-22(29)24(32)28-21(23(31)27-15-20(30)14-26)13-17-9-10-18-6-3-4-7-19(18)12-17;/h3-4,6-7,9-10,12,16,20-22,30H,5,8,11,13-15,26H2,1-2H3,(H,27,31)(H,28,32);1H/t20?,21-,22+;/m1./s1.

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

(2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 491.03 g/mol, XLogP of 1.37, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 11627313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).