5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid

C26H39N5O8 — CID 171804510

About 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid

5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid (PubChem CID 171804510) has the molecular formula C26H39N5O8 and a molecular weight of 549.63 g/mol. Its IUPAC name is 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
• PubChem CID: 171804510
• Molecular Formula: C26H39N5O8
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.28
• IUPAC Name: 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
• SMILES: CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CNC(C)C)C(C)C)cc1
• InChI: InChI=1S/C26H39N5O8/c1-15(2)24(31-25(37)20(10-11-23(35)36)30-22(34)12-27-16(3)4)26(38)28-13-21(33)29-19-8-6-18(7-9-19)14-39-17(5)32/h6-9,15-16,20,24,27H,10-14H2,1-5H3,(H,28,38)(H,29,33)(H,30,34)(H,31,37)(H,35,36)
• InChIKey: QVVGAOMQFFDESE-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid?

The IUPAC name of 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid (CID 171804510) is 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid.

What is the SMILES notation for 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid?

The canonical SMILES for 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid is CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CNC(C)C)C(C)C)cc1.

What is the InChIKey of 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid?

The InChIKey is QVVGAOMQFFDESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O8/c1-15(2)24(31-25(37)20(10-11-23(35)36)30-22(34)12-27-16(3)4)26(38)28-13-21(33)29-19-8-6-18(7-9-19)14-39-17(5)32/h6-9,15-16,20,24,27H,10-14H2,1-5H3,(H,28,38)(H,29,33)(H,30,34)(H,31,37)(H,35,36).

What are the key properties of 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid?

5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid has a molecular weight of 549.63 g/mol, XLogP of 0.29, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2-[4-(acetyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 171804510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).