(2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C28H40N4O3 — CID 21021247

About (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21021247) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 21021247
• Molecular Formula: C28H40N4O3
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.31
• IUPAC Name: (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNC
• InChI: InChI=1S/C28H40N4O3/c1-4-21(5-2)28(35)32-17-8-12-25(32)27(34)31-24(26(33)30-16-9-15-29-3)19-20-13-14-22-10-6-7-11-23(22)18-20/h6-7,10-11,13-14,18,21,24-25,29H,4-5,8-9,12,15-17,19H2,1-3H3,(H,30,33)(H,31,34)/t24-,25+/m1/s1
• InChIKey: ONQOMTSWEKMDPT-RPBOFIJWSA-N
• XLogP: 3.02
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 21021247) is (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCC(CC)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNC.

What is the InChIKey of (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is ONQOMTSWEKMDPT-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-4-21(5-2)28(35)32-17-8-12-25(32)27(34)31-24(26(33)30-16-9-15-29-3)19-20-13-14-22-10-6-7-11-23(22)18-20/h6-7,10-11,13-14,18,21,24-25,29H,4-5,8-9,12,15-17,19H2,1-3H3,(H,30,33)(H,31,34)/t24-,25+/m1/s1.

What are the key properties of (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 480.65 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).