(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide

C48H71N3O5 — CID 158533904

About (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide

(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide (PubChem CID 158533904) has the molecular formula C48H71N3O5 and a molecular weight of 770.11 g/mol. Its IUPAC name is (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide.

Molecular Properties

• Compound Name: (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
• PubChem CID: 158533904
• Molecular Formula: C48H71N3O5
• Molecular Weight: 770.11 g/mol
• Exact Mass: 769.54
• IUPAC Name: (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
• SMILES: CC(C)CC(NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCCCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C48H71N3O5/c1-35(2)30-42(44(53)34-40(32-38-20-12-7-13-21-38)47(56)50-43(31-36(3)4)45(54)48(5)25-26-48)49-46(55)39(24-23-37-18-10-6-11-19-37)33-41(52)22-14-8-15-27-51-28-16-9-17-29-51/h6-7,10-13,18-21,35-36,39-40,42-43H,8-9,14-17,22-34H2,1-5H3,(H,49,55)(H,50,56)/t39-,40-,42?,43?/m1/s1
• InChIKey: WCYKQYNZRBJOAF-KUJUNJNBSA-N
• XLogP: 8.49
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.11
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
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)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide?

The IUPAC name of (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide (CID 158533904) is (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide.

What is the SMILES notation for (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide?

The canonical SMILES for (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCCCN1CCCCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1.

What is the InChIKey of (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide?

The InChIKey is WCYKQYNZRBJOAF-KUJUNJNBSA-N. The full InChI is InChI=1S/C48H71N3O5/c1-35(2)30-42(44(53)34-40(32-38-20-12-7-13-21-38)47(56)50-43(31-36(3)4)45(54)48(5)25-26-48)49-46(55)39(24-23-37-18-10-6-11-19-37)33-41(52)22-14-8-15-27-51-28-16-9-17-29-51/h6-7,10-13,18-21,35-36,39-40,42-43H,8-9,14-17,22-34H2,1-5H3,(H,49,55)(H,50,56)/t39-,40-,42?,43?/m1/s1.

What are the key properties of (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide?

(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide has a molecular weight of 770.11 g/mol, XLogP of 8.49, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide is sourced from PubChem (CID 158533904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).