[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate

C29H45N5O7 — CID 138527297

About [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate

[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate (PubChem CID 138527297) has the molecular formula C29H45N5O7 and a molecular weight of 575.71 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
• PubChem CID: 138527297
• Molecular Formula: C29H45N5O7
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.33
• IUPAC Name: [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
• SMILES: CCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C(C(=O)NCC(C)=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C29H45N5O7/c1-8-9-10-23(36)33-25(18(2)3)27(38)31-16-24(37)32-22-13-11-21(12-14-22)17-41-29(40)34(7)26(19(4)5)28(39)30-15-20(6)35/h11-14,18-19,25-26H,8-10,15-17H2,1-7H3,(H,30,39)(H,31,38)(H,32,37)(H,33,36)
• InChIKey: HBZNRCONKMHOGW-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate?

The IUPAC name of [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate (CID 138527297) is [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate.

What is the SMILES notation for [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate?

The canonical SMILES for [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate is CCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C(C(=O)NCC(C)=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate?

The InChIKey is HBZNRCONKMHOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O7/c1-8-9-10-23(36)33-25(18(2)3)27(38)31-16-24(37)32-22-13-11-21(12-14-22)17-41-29(40)34(7)26(19(4)5)28(39)30-15-20(6)35/h11-14,18-19,25-26H,8-10,15-17H2,1-7H3,(H,30,39)(H,31,38)(H,32,37)(H,33,36).

What are the key properties of [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate?

[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate has a molecular weight of 575.71 g/mol, XLogP of 2.37, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate is sourced from PubChem (CID 138527297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).