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

C38H42N4O7S — CID 161203174

IUPAC1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)SCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1C
InChIInChI=1S/C38H42N4O7S/c1-7-26-19-30(32(43)18-24-11-13-27(14-12-24)34(39)42-38(47)50-8-2)29(17-22(26)5)28-15-16-31(35(44)40-20-25-9-10-25)41-33(28)37(46)49-23(6)48-36(45)21(3)4/h7,11-17,19,21,23,25H,1,8-10,18,20H2,2-6H3,(H,40,44)(H2,39,42,47)
InChIKeyIGRYRGOJEVFGJI-UHFFFAOYSA-N
MW698.84 g/mol
LogP6.55
Rot. Bonds14

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

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate (PubChem CID 161203174) has the molecular formula C38H42N4O7S and a molecular weight of 698.84 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate
PubChem CID161203174
Molecular FormulaC38H42N4O7S
Molecular Weight698.84 g/mol
Exact Mass698.28
IUPAC Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)SCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1C
InChIInChI=1S/C38H42N4O7S/c1-7-26-19-30(32(43)18-24-11-13-27(14-12-24)34(39)42-38(47)50-8-2)29(17-22(26)5)28-15-16-31(35(44)40-20-25-9-10-25)41-33(28)37(46)49-23(6)48-36(45)21(3)4/h7,11-17,19,21,23,25H,1,8-10,18,20H2,2-6H3,(H,40,44)(H2,39,42,47)
InChIKeyIGRYRGOJEVFGJI-UHFFFAOYSA-N
XLogP6.55
TPSA167.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropanoyloxy)ethyl 3-[2-[2-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 159868992
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate
CID 159377347
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
CID 160813349
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
CID 159183326
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
2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid
CID 153295174
1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
CID 160986059
2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;ethane
CID 142339401
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid
CID 161399349
propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 148650104
2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride
CID 161158278
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479779

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate (CID 161203174) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)SCC)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 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?
The InChIKey is IGRYRGOJEVFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O7S/c1-7-26-19-30(32(43)18-24-11-13-27(14-12-24)34(39)42-38(47)50-8-2)29(17-22(26)5)28-15-16-31(35(44)40-20-25-9-10-25)41-33(28)37(46)49-23(6)48-36(45)21(3)4/h7,11-17,19,21,23,25H,1,8-10,18,20H2,2-6H3,(H,40,44)(H2,39,42,47).
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate has a molecular weight of 698.84 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-ethylsulfanylcarbonylcarbamimidoyl)phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 161203174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).