1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate

C40H47N5O11 — CID 158961186

IUPAC1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(C(N)=NC(=O)OC(COC)COC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1OC
InChIInChI=1S/C40H47N5O11/c1-8-25-17-31(36(46)43-27-13-11-26(12-14-27)35(41)45-40(50)56-28(20-51-5)21-52-6)30(18-33(25)53-7)29-15-16-32(37(47)42-19-24-9-10-24)44-34(29)39(49)55-23(4)54-38(48)22(2)3/h8,11-18,22-24,28H,1,9-10,19-21H2,2-7H3,(H,42,47)(H,43,46)(H2,41,45,50)
InChIKeyIIYKPTGYOWXOJG-UHFFFAOYSA-N
MW773.84 g/mol
LogP5.00
Rot. Bonds18

About 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 158961186) has the molecular formula C40H47N5O11 and a molecular weight of 773.84 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID158961186
Molecular FormulaC40H47N5O11
Molecular Weight773.84 g/mol
Exact Mass773.33
IUPAC Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(C(N)=NC(=O)OC(COC)COC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1OC
InChIInChI=1S/C40H47N5O11/c1-8-25-17-31(36(46)43-27-13-11-26(12-14-27)35(41)45-40(50)56-28(20-51-5)21-52-6)30(18-33(25)53-7)29-15-16-32(37(47)42-19-24-9-10-24)44-34(29)39(49)55-23(4)54-38(48)22(2)3/h8,11-18,22-24,28H,1,9-10,19-21H2,2-7H3,(H,42,47)(H,43,46)(H2,41,45,50)
InChIKeyIIYKPTGYOWXOJG-UHFFFAOYSA-N
XLogP5.00
TPSA216.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.84
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (CID 158961186) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Nc2ccc(C(N)=NC(=O)OC(COC)COC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1OC.
What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is IIYKPTGYOWXOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O11/c1-8-25-17-31(36(46)43-27-13-11-26(12-14-27)35(41)45-40(50)56-28(20-51-5)21-52-6)30(18-33(25)53-7)29-15-16-32(37(47)42-19-24-9-10-24)44-34(29)39(49)55-23(4)54-38(48)22(2)3/h8,11-18,22-24,28H,1,9-10,19-21H2,2-7H3,(H,42,47)(H,43,46)(H2,41,45,50).
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 773.84 g/mol, XLogP of 5.00, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N'-(1,3-dimethoxypropan-2-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 158961186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).