1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C39H42N4O10 — CID 159868992

IUPAC1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)OCOC(C)=O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1C
InChIInChI=1S/C39H42N4O10/c1-7-27-18-31(33(45)17-25-10-12-28(13-11-25)35(40)43-39(49)51-20-50-23(5)44)30(16-22(27)4)29-14-15-32(36(46)41-19-26-8-9-26)42-34(29)38(48)53-24(6)52-37(47)21(2)3/h7,10-16,18,21,24,26H,1,8-9,17,19-20H2,2-6H3,(H,41,46)(H2,40,43,49)
InChIKeyBVBKLXFJILIPIN-UHFFFAOYSA-N
MW726.78 g/mol
LogP5.33
Rot. Bonds15

About 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 159868992) has the molecular formula C39H42N4O10 and a molecular weight of 726.78 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID159868992
Molecular FormulaC39H42N4O10
Molecular Weight726.78 g/mol
Exact Mass726.29
IUPAC Name1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)OCOC(C)=O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1C
InChIInChI=1S/C39H42N4O10/c1-7-27-18-31(33(45)17-25-10-12-28(13-11-25)35(40)43-39(49)51-20-50-23(5)44)30(16-22(27)4)29-14-15-32(36(46)41-19-26-8-9-26)42-34(29)38(48)53-24(6)52-37(47)21(2)3/h7,10-16,18,21,24,26H,1,8-9,17,19-20H2,2-6H3,(H,41,46)(H2,40,43,49)
InChIKeyBVBKLXFJILIPIN-UHFFFAOYSA-N
XLogP5.33
TPSA202.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 159868992) is 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is C=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)OCOC(C)=O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1C.
What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is BVBKLXFJILIPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O10/c1-7-27-18-31(33(45)17-25-10-12-28(13-11-25)35(40)43-39(49)51-20-50-23(5)44)30(16-22(27)4)29-14-15-32(36(46)41-19-26-8-9-26)42-34(29)38(48)53-24(6)52-37(47)21(2)3/h7,10-16,18,21,24,26H,1,8-9,17,19-20H2,2-6H3,(H,41,46)(H2,40,43,49).
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 726.78 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 159868992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).