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

C₄₅H₆₅N₃O₇ — CID 157212185

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

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide (PubChem CID 157212185) has the molecular formula C₄₅H₆₅N₃O₇ and a molecular weight of 760.03 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
• PubChem CID: 157212185
• Molecular Formula: C₄₅H₆₅N₃O₇
• Molecular Weight: 760.03 g/mol
• Exact Mass: 759.48
• IUPAC Name: (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)COCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C45H65N3O7/c1-32(2)26-39(41(50)30-37(28-35-14-10-7-11-15-35)44(53)47-40(27-33(3)4)42(51)45(5)18-19-45)46-43(52)36(17-16-34-12-8-6-9-13-34)29-38(49)31-55-25-22-48-20-23-54-24-21-48/h6-15,32-33,36-37,39-40H,16-31H2,1-5H3,(H,46,52)(H,47,53)/t36-,37-,39+,40+/m1/s1
• InChIKey: XDSQMJNCOGWDEU-QQGWDPLKSA-N
• XLogP: 5.79
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.03
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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 (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?

The IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide (CID 157212185) is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide.

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

The canonical SMILES for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)COCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.

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

The InChIKey is XDSQMJNCOGWDEU-QQGWDPLKSA-N. The full InChI is InChI=1S/C45H65N3O7/c1-32(2)26-39(41(50)30-37(28-35-14-10-7-11-15-35)44(53)47-40(27-33(3)4)42(51)45(5)18-19-45)46-43(52)36(17-16-34-12-8-6-9-13-34)29-38(49)31-55-25-22-48-20-23-54-24-21-48/h6-15,32-33,36-37,39-40H,16-31H2,1-5H3,(H,46,52)(H,47,53)/t36-,37-,39+,40+/m1/s1.

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

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide has a molecular weight of 760.03 g/mol, XLogP of 5.79, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 157212185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157212185 — identifiers, structure, computed properties (public domain)

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