methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate

C37H39N5O8 — CID 15871926

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

methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate (PubChem CID 15871926) has the molecular formula C37H39N5O8 and a molecular weight of 681.75 g/mol. Its IUPAC name is methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate
• PubChem CID: 15871926
• Molecular Formula: C37H39N5O8
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.28
• IUPAC Name: methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(NC(=O)NCC(=O)N(CC(=O)N(C)c2ccccc2)c2cccc(OCC(=O)N(C)c3ccccc3OC)c2)c1
• InChI: InChI=1S/C37H39N5O8/c1-40(28-14-6-5-7-15-28)34(44)24-42(33(43)23-38-37(47)39-27-13-10-12-26(20-27)21-36(46)49-4)29-16-11-17-30(22-29)50-25-35(45)41(2)31-18-8-9-19-32(31)48-3/h5-20,22H,21,23-25H2,1-4H3,(H2,38,39,47)
• InChIKey: KFEGQTOGJHYHOM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 146.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate (CID 15871926) is methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate.

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

The canonical SMILES for methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)NCC(=O)N(CC(=O)N(C)c2ccccc2)c2cccc(OCC(=O)N(C)c3ccccc3OC)c2)c1.

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

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

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

methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate has a molecular weight of 681.75 g/mol, XLogP of 4.27, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 15871926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).