1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

C43H44N6O11 — CID 155070330

IUPAC1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)c1ccccn1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C43H44N6O11/c1-8-26-21-32(38(50)46-28-14-12-27(13-15-28)37(44)48-43(55)60-25(5)58-41(53)34-11-9-10-20-45-34)31(22-35(26)56-7)30-18-19-33(39(51)49(6)29-16-17-29)47-36(30)42(54)59-24(4)57-40(52)23(2)3/h8-15,18-25,29H,1,16-17H2,2-7H3,(H,46,50)(H2,44,48,55)
InChIKeyYBHZLXUQEFASLN-UHFFFAOYSA-N
MW820.86 g/mol
LogP6.24
Rot. Bonds15

About 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 155070330) has the molecular formula C43H44N6O11 and a molecular weight of 820.86 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
PubChem CID155070330
Molecular FormulaC43H44N6O11
Molecular Weight820.86 g/mol
Exact Mass820.31
IUPAC Name1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)c1ccccn1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C43H44N6O11/c1-8-26-21-32(38(50)46-28-14-12-27(13-15-28)37(44)48-43(55)60-25(5)58-41(53)34-11-9-10-20-45-34)31(22-35(26)56-7)30-18-19-33(39(51)49(6)29-16-17-29)47-36(30)42(54)59-24(4)57-40(52)23(2)3/h8-15,18-25,29H,1,16-17H2,2-7H3,(H,46,50)(H2,44,48,55)
InChIKeyYBHZLXUQEFASLN-UHFFFAOYSA-N
XLogP6.24
TPSA225.50 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.86
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 155070330) is 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OC(C)OC(=O)c1ccccn1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.
What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The InChIKey is YBHZLXUQEFASLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N6O11/c1-8-26-21-32(38(50)46-28-14-12-27(13-15-28)37(44)48-43(55)60-25(5)58-41(53)34-11-9-10-20-45-34)31(22-35(26)56-7)30-18-19-33(39(51)49(6)29-16-17-29)47-36(30)42(54)59-24(4)57-40(52)23(2)3/h8-15,18-25,29H,1,16-17H2,2-7H3,(H,46,50)(H2,44,48,55).
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 820.86 g/mol, XLogP of 6.24, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(pyridine-2-carbonyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 155070330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).