2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid

C30H48N4O11 — CID 170615655

About 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid

2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid (PubChem CID 170615655) has the molecular formula C30H48N4O11 and a molecular weight of 640.73 g/mol. Its IUPAC name is 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid
• PubChem CID: 170615655
• Molecular Formula: C30H48N4O11
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.33
• IUPAC Name: 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid
• SMILES: COc1cc(C(C)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CO)CCCC(N)C(=O)O)C(=O)O)cc(OC)c1OC
• InChI: InChI=1S/C30H48N4O11/c1-16(19-13-23(43-4)26(45-6)24(14-19)44-5)12-17(2)27(37)32-18(3)28(38)34-22(30(41)42)10-11-25(36)33-20(15-35)8-7-9-21(31)29(39)40/h13-14,16-18,20-22,35H,7-12,15,31H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)(H,39,40)(H,41,42)
• InChIKey: PVUYCZYXPLNSLS-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 235.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid?

The IUPAC name of 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid (CID 170615655) is 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid.

What is the SMILES notation for 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid?

The canonical SMILES for 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid is COc1cc(C(C)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CO)CCCC(N)C(=O)O)C(=O)O)cc(OC)c1OC.

What is the InChIKey of 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid?

The InChIKey is PVUYCZYXPLNSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O11/c1-16(19-13-23(43-4)26(45-6)24(14-19)44-5)12-17(2)27(37)32-18(3)28(38)34-22(30(41)42)10-11-25(36)33-20(15-35)8-7-9-21(31)29(39)40/h13-14,16-18,20-22,35H,7-12,15,31H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)(H,39,40)(H,41,42).

What are the key properties of 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid?

2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid has a molecular weight of 640.73 g/mol, XLogP of 0.76, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[4-carboxy-4-[2-[[2-methyl-4-(3,4,5-trimethoxyphenyl)pentanoyl]amino]propanoylamino]butanoyl]amino]-7-hydroxyheptanoic acid is sourced from PubChem (CID 170615655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).