1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C44H53N5O12 — CID 142339555

IUPAC1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OCCC[C@H](O)C(=O)OC(C)(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C44H53N5O12/c1-9-27-21-32(38(51)47-29-16-14-28(15-17-29)37(45)49-43(56)58-20-10-11-34(50)41(54)61-44(5,6)7)31(22-35(27)57-8)30-18-19-33(39(52)46-23-26-12-13-26)48-36(30)42(55)60-25(4)59-40(53)24(2)3/h9,14-19,21-22,24-26,34,50H,1,10-13,20,23H2,2-8H3,(H,46,52)(H,47,51)(H2,45,49,56)/t25?,34-/m0/s1
InChIKeyXWFKVYXQQUMMCY-NCJJPXCVSA-N
MW843.93 g/mol
LogP6.03
Rot. Bonds18

About 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 142339555) has the molecular formula C44H53N5O12 and a molecular weight of 843.93 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID142339555
Molecular FormulaC44H53N5O12
Molecular Weight843.93 g/mol
Exact Mass843.37
IUPAC Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OCCC[C@H](O)C(=O)OC(C)(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C44H53N5O12/c1-9-27-21-32(38(51)47-29-16-14-28(15-17-29)37(45)49-43(56)58-20-10-11-34(50)41(54)61-44(5,6)7)31(22-35(27)57-8)30-18-19-33(39(52)46-23-26-12-13-26)48-36(30)42(55)60-25(4)59-40(53)24(2)3/h9,14-19,21-22,24-26,34,50H,1,10-13,20,23H2,2-8H3,(H,46,52)(H,47,51)(H2,45,49,56)/t25?,34-/m0/s1
InChIKeyXWFKVYXQQUMMCY-NCJJPXCVSA-N
XLogP6.03
TPSA241.63 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.93
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 142339555) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OCCC[C@H](O)C(=O)OC(C)(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.
What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is XWFKVYXQQUMMCY-NCJJPXCVSA-N. The full InChI is InChI=1S/C44H53N5O12/c1-9-27-21-32(38(51)47-29-16-14-28(15-17-29)37(45)49-43(56)58-20-10-11-34(50)41(54)61-44(5,6)7)31(22-35(27)57-8)30-18-19-33(39(52)46-23-26-12-13-26)48-36(30)42(55)60-25(4)59-40(53)24(2)3/h9,14-19,21-22,24-26,34,50H,1,10-13,20,23H2,2-8H3,(H,46,52)(H,47,51)(H2,45,49,56)/t25?,34-/m0/s1.
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 843.93 g/mol, XLogP of 6.03, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[(4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]carbonylcarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).