N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide

C39H72N8O10 — CID 155258929

About N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide

N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide (PubChem CID 155258929) has the molecular formula C39H72N8O10 and a molecular weight of 813.05 g/mol. Its IUPAC name is N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide.

Molecular Properties

• Compound Name: N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide
• PubChem CID: 155258929
• Molecular Formula: C39H72N8O10
• Molecular Weight: 813.05 g/mol
• Exact Mass: 812.54
• IUPAC Name: N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide
• SMILES: CNC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)CCCCC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(N)=O)C(C)O)C(C)O
• InChI: InChI=1S/C39H72N8O10/c1-20(2)16-27(30(50)15-13-12-14-23(7)35(53)43-24(8)36(54)45-28(34(40)52)17-21(3)4)44-31(51)19-42-38(56)32(25(9)48)47-39(57)33(26(10)49)46-37(55)29(41-11)18-22(5)6/h20-29,32-33,41,48-49H,12-19H2,1-11H3,(H2,40,52)(H,42,56)(H,43,53)(H,44,51)(H,45,54)(H,46,55)(H,47,57)
• InChIKey: NGEVDJJGELGHDU-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 287.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.05
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide?

The IUPAC name of N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide (CID 155258929) is N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide.

What is the SMILES notation for N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide?

The canonical SMILES for N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide is CNC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)CCCCC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(N)=O)C(C)O)C(C)O.

What is the InChIKey of N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide?

The InChIKey is NGEVDJJGELGHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N8O10/c1-20(2)16-27(30(50)15-13-12-14-23(7)35(53)43-24(8)36(54)45-28(34(40)52)17-21(3)4)44-31(51)19-42-38(56)32(25(9)48)47-39(57)33(26(10)49)46-37(55)29(41-11)18-22(5)6/h20-29,32-33,41,48-49H,12-19H2,1-11H3,(H2,40,52)(H,42,56)(H,43,53)(H,44,51)(H,45,54)(H,46,55)(H,47,57).

What are the key properties of N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide?

N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide has a molecular weight of 813.05 g/mol, XLogP of -0.71, 28 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide is sourced from PubChem (CID 155258929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).