(2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide

C47H71N3O5 — CID 158601160

About (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide

(2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide (PubChem CID 158601160) has the molecular formula C47H71N3O5 and a molecular weight of 758.10 g/mol. Its IUPAC name is (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide.

Molecular Properties

• Compound Name: (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide
• PubChem CID: 158601160
• Molecular Formula: C47H71N3O5
• Molecular Weight: 758.10 g/mol
• Exact Mass: 757.54
• IUPAC Name: (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCCCCCN(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C47H71N3O5/c1-34(2)29-41(48-45(54)38(25-24-36-19-13-11-14-20-36)32-40(51)23-17-9-8-10-18-28-50(6)7)43(52)33-39(31-37-21-15-12-16-22-37)46(55)49-42(30-35(3)4)44(53)47(5)26-27-47/h11-16,19-22,34-35,38-39,41-42H,8-10,17-18,23-33H2,1-7H3,(H,48,54)(H,49,55)/t38-,39-,41+,42+/m1/s1
• InChIKey: OVTWMYJGZMLKFE-IASBXJNJSA-N
• XLogP: 8.35
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.10
LogP ≤ 5	8.35
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-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide?

The IUPAC name of (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide (CID 158601160) is (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide.

What is the SMILES notation for (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide?

The canonical SMILES for (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCCCCCN(C)C)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)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide?

The InChIKey is OVTWMYJGZMLKFE-IASBXJNJSA-N. The full InChI is InChI=1S/C47H71N3O5/c1-34(2)29-41(48-45(54)38(25-24-36-19-13-11-14-20-36)32-40(51)23-17-9-8-10-18-28-50(6)7)43(52)33-39(31-37-21-15-12-16-22-37)46(55)49-42(30-35(3)4)44(53)47(5)26-27-47/h11-16,19-22,34-35,38-39,41-42H,8-10,17-18,23-33H2,1-7H3,(H,48,54)(H,49,55)/t38-,39-,41+,42+/m1/s1.

What are the key properties of (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide?

(2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide has a molecular weight of 758.10 g/mol, XLogP of 8.35, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide is sourced from PubChem (CID 158601160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).