(2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide

C34H44N4O3 — CID 87919977

About (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide

(2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide (PubChem CID 87919977) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide
• PubChem CID: 87919977
• Molecular Formula: C34H44N4O3
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.34
• IUPAC Name: (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide
• SMILES: CCC(CC)C(=O)N1CCCC1N(C=O)[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccccc1
• InChI: InChI=1S/C34H44N4O3/c1-3-28(4-2)34(41)37-21-10-16-32(37)38(25-39)31(23-27-17-18-29-14-8-9-15-30(29)22-27)33(40)36-20-11-19-35-24-26-12-6-5-7-13-26/h5-9,12-15,17-18,22,25,28,31-32,35H,3-4,10-11,16,19-21,23-24H2,1-2H3,(H,36,40)/t31-,32?/m1/s1
• InChIKey: VOFOWLJBIVEDGX-XGDNGBMYSA-N
• XLogP: 4.89
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide?

The IUPAC name of (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide (CID 87919977) is (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide.

What is the SMILES notation for (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide?

The canonical SMILES for (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide is CCC(CC)C(=O)N1CCCC1N(C=O)[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccccc1.

What is the InChIKey of (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide?

The InChIKey is VOFOWLJBIVEDGX-XGDNGBMYSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-3-28(4-2)34(41)37-21-10-16-32(37)38(25-39)31(23-27-17-18-29-14-8-9-15-30(29)22-27)33(40)36-20-11-19-35-24-26-12-6-5-7-13-26/h5-9,12-15,17-18,22,25,28,31-32,35H,3-4,10-11,16,19-21,23-24H2,1-2H3,(H,36,40)/t31-,32?/m1/s1.

What are the key properties of (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide?

(2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide has a molecular weight of 556.75 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-(benzylamino)propyl]-2-[[1-(2-ethylbutanoyl)pyrrolidin-2-yl]-formylamino]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 87919977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).