(2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide

C43H48N4O4S — CID 159347972

About (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide

(2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide (PubChem CID 159347972) has the molecular formula C43H48N4O4S and a molecular weight of 716.95 g/mol. Its IUPAC name is (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide
• PubChem CID: 159347972
• Molecular Formula: C43H48N4O4S
• Molecular Weight: 716.95 g/mol
• Exact Mass: 716.34
• IUPAC Name: (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide
• SMILES: CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccs1)C(=O)C[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H48N4O4S/c1-2-40(49)45-38(27-30-22-23-31-14-9-10-19-34(31)26-30)43(51)46-37(29-36-21-13-25-52-36)39(48)28-35(20-11-12-24-44)42(50)47-41(32-15-5-3-6-16-32)33-17-7-4-8-18-33/h3-10,13-19,21-23,25-26,35,37-38,41H,2,11-12,20,24,27-29,44H2,1H3,(H,45,49)(H,46,51)(H,47,50)/t35-,37+,38+/m1/s1
• InChIKey: LGYRKYLWBUSFCZ-JSIAWMENSA-N
• XLogP: 6.68
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.95
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide?

The IUPAC name of (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide (CID 159347972) is (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide.

What is the SMILES notation for (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide?

The canonical SMILES for (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide is CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cccs1)C(=O)C[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide?

The InChIKey is LGYRKYLWBUSFCZ-JSIAWMENSA-N. The full InChI is InChI=1S/C43H48N4O4S/c1-2-40(49)45-38(27-30-22-23-31-14-9-10-19-34(31)26-30)43(51)46-37(29-36-21-13-25-52-36)39(48)28-35(20-11-12-24-44)42(50)47-41(32-15-5-3-6-16-32)33-17-7-4-8-18-33/h3-10,13-19,21-23,25-26,35,37-38,41H,2,11-12,20,24,27-29,44H2,1H3,(H,45,49)(H,46,51)(H,47,50)/t35-,37+,38+/m1/s1.

What are the key properties of (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide?

(2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide has a molecular weight of 716.95 g/mol, XLogP of 6.68, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide is sourced from PubChem (CID 159347972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).