tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate

C41H47N5O7 — CID 174377270

About tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate

tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate (PubChem CID 174377270) has the molecular formula C41H47N5O7 and a molecular weight of 721.86 g/mol. Its IUPAC name is tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate
• PubChem CID: 174377270
• Molecular Formula: C41H47N5O7
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.35
• IUPAC Name: tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate
• SMILES: Cc1cccc(N(C)C(=O)COc2ccccc2N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C41H47N5O7/c1-28-15-13-20-33(23-28)45(7)38(49)27-52-35-22-12-11-21-34(35)46(26-37(48)44(6)32-18-9-8-10-19-32)36(47)25-42-40(51)43-31-17-14-16-30(24-31)29(2)39(50)53-41(3,4)5/h8-24,29H,25-27H2,1-7H3,(H2,42,43,51)
• InChIKey: VBPLRJXEGHDSDB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate?

The IUPAC name of tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate (CID 174377270) is tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate.

What is the SMILES notation for tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate?

The canonical SMILES for tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate is Cc1cccc(N(C)C(=O)COc2ccccc2N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate?

The InChIKey is VBPLRJXEGHDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O7/c1-28-15-13-20-33(23-28)45(7)38(49)27-52-35-22-12-11-21-34(35)46(26-37(48)44(6)32-18-9-8-10-19-32)36(47)25-42-40(51)43-31-17-14-16-30(24-31)29(2)39(50)53-41(3,4)5/h8-24,29H,25-27H2,1-7H3,(H2,42,43,51).

What are the key properties of tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate?

tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate has a molecular weight of 721.86 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate is sourced from PubChem (CID 174377270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).