2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid

C37H39N5O8 — CID 70260741

About 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid

2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 70260741) has the molecular formula C37H39N5O8 and a molecular weight of 681.75 g/mol. Its IUPAC name is 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
• PubChem CID: 70260741
• Molecular Formula: C37H39N5O8
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.28
• IUPAC Name: 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
• SMILES: COc1cccc(N(C)C(=O)COc2cccc(N(CC(=O)N(C)c3ccccc3)C(=O)CNC(=O)Nc3cccc(C(C)C(=O)O)c3)c2)c1
• InChI: InChI=1S/C37H39N5O8/c1-25(36(46)47)26-11-8-12-27(19-26)39-37(48)38-22-33(43)42(23-34(44)40(2)28-13-6-5-7-14-28)30-16-10-18-32(21-30)50-24-35(45)41(3)29-15-9-17-31(20-29)49-4/h5-21,25H,22-24H2,1-4H3,(H,46,47)(H2,38,39,48)
• InChIKey: DBMCQOIZVYRCHH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

The IUPAC name of 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid (CID 70260741) is 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid.

What is the SMILES notation for 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

The canonical SMILES for 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid is COc1cccc(N(C)C(=O)COc2cccc(N(CC(=O)N(C)c3ccccc3)C(=O)CNC(=O)Nc3cccc(C(C)C(=O)O)c3)c2)c1.

What is the InChIKey of 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

The InChIKey is DBMCQOIZVYRCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O8/c1-25(36(46)47)26-11-8-12-27(19-26)39-37(48)38-22-33(43)42(23-34(44)40(2)28-13-6-5-7-14-28)30-16-10-18-32(21-30)50-24-35(45)41(3)29-15-9-17-31(20-29)49-4/h5-21,25H,22-24H2,1-4H3,(H,46,47)(H2,38,39,48).

What are the key properties of 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid?

2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 681.75 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 70260741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).