ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate

C32H32Cl2N6O7 — CID 11422541

IUPACethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21
InChIInChI=1S/C32H32Cl2N6O7/c1-5-46-29(44)17-40-24-7-6-8-25(31(24)38-32(40)45-4)47-18-21-22(33)11-12-23(30(21)34)39(3)28(43)16-36-27(42)14-10-20-9-13-26(35-15-20)37-19(2)41/h6-15H,5,16-18H2,1-4H3,(H,36,42)(H,35,37,41)/b14-10+
InChIKeyBWZHFTDQCVFPBD-GXDHUFHOSA-N
MW683.55 g/mol
LogP4.64
Rot. Bonds13

About ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate

ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate (PubChem CID 11422541) has the molecular formula C32H32Cl2N6O7 and a molecular weight of 683.55 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate
PubChem CID11422541
Molecular FormulaC32H32Cl2N6O7
Molecular Weight683.55 g/mol
Exact Mass682.17
IUPAC Nameethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21
InChIInChI=1S/C32H32Cl2N6O7/c1-5-46-29(44)17-40-24-7-6-8-25(31(24)38-32(40)45-4)47-18-21-22(33)11-12-23(30(21)34)39(3)28(43)16-36-27(42)14-10-20-9-13-26(35-15-20)37-19(2)41/h6-15H,5,16-18H2,1-4H3,(H,36,42)(H,35,37,41)/b14-10+
InChIKeyBWZHFTDQCVFPBD-GXDHUFHOSA-N
XLogP4.64
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate (CID 11422541) is ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate is CCOC(=O)Cn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21.
What is the InChIKey of ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate?
The InChIKey is BWZHFTDQCVFPBD-GXDHUFHOSA-N. The full InChI is InChI=1S/C32H32Cl2N6O7/c1-5-46-29(44)17-40-24-7-6-8-25(31(24)38-32(40)45-4)47-18-21-22(33)11-12-23(30(21)34)39(3)28(43)16-36-27(42)14-10-20-9-13-26(35-15-20)37-19(2)41/h6-15H,5,16-18H2,1-4H3,(H,36,42)(H,35,37,41)/b14-10+.
What are the key properties of ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate?
ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate has a molecular weight of 683.55 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamido-3-pyridinyl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate is sourced from PubChem (CID 11422541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).