(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide

C46H67N3O6 — CID 158683204

About (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide

(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide (PubChem CID 158683204) has the molecular formula C46H67N3O6 and a molecular weight of 758.06 g/mol. Its IUPAC name is (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide
• PubChem CID: 158683204
• Molecular Formula: C46H67N3O6
• Molecular Weight: 758.06 g/mol
• Exact Mass: 757.50
• IUPAC Name: (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide
• SMILES: CC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCCN1CCOCC1)Cc1ccccc1)C(=O)C1(C)CC1
• InChI: InChI=1S/C46H67N3O6/c1-33(2)28-40(42(51)32-38(30-36-16-10-7-11-17-36)45(54)48-41(29-34(3)4)43(52)46(5)21-22-46)47-44(53)37(20-19-35-14-8-6-9-15-35)31-39(50)18-12-13-23-49-24-26-55-27-25-49/h6-11,14-17,33-34,37-38,40-41H,12-13,18-32H2,1-5H3,(H,47,53)(H,48,54)/t37-,38?,40+,41?/m1/s1
• InChIKey: LVDASACNDYKCJZ-CMDVRXMVSA-N
• XLogP: 6.95
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.06
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
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 (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide?

The IUPAC name of (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide (CID 158683204) is (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide.

What is the SMILES notation for (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide?

The canonical SMILES for (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide is CC(C)CC(NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCCN1CCOCC1)Cc1ccccc1)C(=O)C1(C)CC1.

What is the InChIKey of (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide?

The InChIKey is LVDASACNDYKCJZ-CMDVRXMVSA-N. The full InChI is InChI=1S/C46H67N3O6/c1-33(2)28-40(42(51)32-38(30-36-16-10-7-11-17-36)45(54)48-41(29-34(3)4)43(52)46(5)21-22-46)47-44(53)37(20-19-35-14-8-6-9-15-35)31-39(50)18-12-13-23-49-24-26-55-27-25-49/h6-11,14-17,33-34,37-38,40-41H,12-13,18-32H2,1-5H3,(H,47,53)(H,48,54)/t37-,38?,40+,41?/m1/s1.

What are the key properties of (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide?

(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide has a molecular weight of 758.06 g/mol, XLogP of 6.95, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 158683204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).