[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

C28H44N6O7 — CID 171804759

About [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 171804759) has the molecular formula C28H44N6O7 and a molecular weight of 576.70 g/mol. Its IUPAC name is [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 171804759
• Molecular Formula: C28H44N6O7
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.33
• IUPAC Name: [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C28H44N6O7/c1-16(2)25(34-24(37)14-30-26(38)21(32-18(5)6)11-12-22(29)35)27(39)31-13-23(36)33-20-9-7-19(8-10-20)15-41-28(40)17(3)4/h7-10,16-18,21,25,32H,11-15H2,1-6H3,(H2,29,35)(H,30,38)(H,31,39)(H,33,36)(H,34,37)
• InChIKey: XBPRKVGMNFGFDG-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 197.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (CID 171804759) is [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is XBPRKVGMNFGFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O7/c1-16(2)25(34-24(37)14-30-26(38)21(32-18(5)6)11-12-22(29)35)27(39)31-13-23(36)33-20-9-7-19(8-10-20)15-41-28(40)17(3)4/h7-10,16-18,21,25,32H,11-15H2,1-6H3,(H2,29,35)(H,30,38)(H,31,39)(H,33,36)(H,34,37).

What are the key properties of [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 576.70 g/mol, XLogP of 0.33, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 171804759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).