(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide

C28H37N5O6 — CID 160818875

About (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide

(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide (PubChem CID 160818875) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
• PubChem CID: 160818875
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
• SMILES: COc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)c1
• InChI: InChI=1S/C28H37N5O6/c1-39-21-12-7-11-19(15-21)27(37)32-22(14-18-8-3-2-4-9-18)24(34)16-20(10-5-6-13-29)28(38)33-23(26(31)36)17-25(30)35/h2-4,7-9,11-12,15,20,22-23H,5-6,10,13-14,16-17,29H2,1H3,(H2,30,35)(H2,31,36)(H,32,37)(H,33,38)/t20-,22+,23+/m1/s1
• InChIKey: HFKUMRNAODUVCR-PUHATCMVSA-N
• XLogP: 0.59
• TPSA: 196.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide (CID 160818875) is (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide is COc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)c1.

What is the InChIKey of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide?

The InChIKey is HFKUMRNAODUVCR-PUHATCMVSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-39-21-12-7-11-19(15-21)27(37)32-22(14-18-8-3-2-4-9-18)24(34)16-20(10-5-6-13-29)28(38)33-23(26(31)36)17-25(30)35/h2-4,7-9,11-12,15,20,22-23H,5-6,10,13-14,16-17,29H2,1H3,(H2,30,35)(H2,31,36)(H,32,37)(H,33,38)/t20-,22+,23+/m1/s1.

What are the key properties of (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide?

(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide has a molecular weight of 539.63 g/mol, XLogP of 0.59, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide is sourced from PubChem (CID 160818875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).