(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide

C40H52N6O4 — CID 58265363

About (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide

(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide (PubChem CID 58265363) has the molecular formula C40H52N6O4 and a molecular weight of 680.89 g/mol. Its IUPAC name is (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide
• PubChem CID: 58265363
• Molecular Formula: C40H52N6O4
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.41
• IUPAC Name: (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)NCc1cn2ccccc2n1
• InChI: InChI=1S/C40H52N6O4/c1-28(2)21-35(37(48)24-31(17-9-11-19-41)39(49)43-26-33-27-46-20-12-10-18-38(46)44-33)45-40(50)32(22-29-13-5-3-6-14-29)25-36(47)34(42)23-30-15-7-4-8-16-30/h3-8,10,12-16,18,20,27-28,31-32,34-35H,9,11,17,19,21-26,41-42H2,1-2H3,(H,43,49)(H,45,50)/t31-,32-,34+,35+/m0/s1
• InChIKey: SFMAJZNEWKNPBZ-KEHIZUOFSA-N
• XLogP: 4.57
• TPSA: 161.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide?

The IUPAC name of (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide (CID 58265363) is (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide.

What is the SMILES notation for (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide?

The canonical SMILES for (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)NCc1cn2ccccc2n1.

What is the InChIKey of (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide?

The InChIKey is SFMAJZNEWKNPBZ-KEHIZUOFSA-N. The full InChI is InChI=1S/C40H52N6O4/c1-28(2)21-35(37(48)24-31(17-9-11-19-41)39(49)43-26-33-27-46-20-12-10-18-38(46)44-33)45-40(50)32(22-29-13-5-3-6-14-29)25-36(47)34(42)23-30-15-7-4-8-16-30/h3-8,10,12-16,18,20,27-28,31-32,34-35H,9,11,17,19,21-26,41-42H2,1-2H3,(H,43,49)(H,45,50)/t31-,32-,34+,35+/m0/s1.

What are the key properties of (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide?

(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide has a molecular weight of 680.89 g/mol, XLogP of 4.57, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide is sourced from PubChem (CID 58265363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).