6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid

C39H45N5O11 — CID 156534461

IUPAC6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2C2=CC=C(C(=O)NCC3CC3)N(C(C)OC(=O)C(C)C)C2C(=O)O)cc1
InChIInChI=1S/C39H45N5O11/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)43-39(50)55-27-18-52-20-53-19-27)29(16-32(24)51-5)28-13-14-31(36(46)41-17-23-7-8-23)44(33(28)37(47)48)22(4)54-38(49)21(2)3/h6,9-16,21-23,27,33H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H,47,48)(H2,40,43,50)
InChIKeyFGIPTWAAOASGBT-UHFFFAOYSA-N
MW759.81 g/mol
LogP4.12
Rot. Bonds14

About 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid

6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid (PubChem CID 156534461) has the molecular formula C39H45N5O11 and a molecular weight of 759.81 g/mol. Its IUPAC name is 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid
PubChem CID156534461
Molecular FormulaC39H45N5O11
Molecular Weight759.81 g/mol
Exact Mass759.31
IUPAC Name6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2C2=CC=C(C(=O)NCC3CC3)N(C(C)OC(=O)C(C)C)C2C(=O)O)cc1
InChIInChI=1S/C39H45N5O11/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)43-39(50)55-27-18-52-20-53-19-27)29(16-32(24)51-5)28-13-14-31(36(46)41-17-23-7-8-23)44(33(28)37(47)48)22(4)54-38(49)21(2)3/h6,9-16,21-23,27,33H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H,47,48)(H2,40,43,50)
InChIKeyFGIPTWAAOASGBT-UHFFFAOYSA-N
XLogP4.12
TPSA214.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.81
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid?
The IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid (CID 156534461) is 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid?
The canonical SMILES for 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid is [H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2C2=CC=C(C(=O)NCC3CC3)N(C(C)OC(=O)C(C)C)C2C(=O)O)cc1.
What is the InChIKey of 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid?
The InChIKey is FGIPTWAAOASGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O11/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)43-39(50)55-27-18-52-20-53-19-27)29(16-32(24)51-5)28-13-14-31(36(46)41-17-23-7-8-23)44(33(28)37(47)48)22(4)54-38(49)21(2)3/h6,9-16,21-23,27,33H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H,47,48)(H2,40,43,50).
What are the key properties of 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid?
6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid has a molecular weight of 759.81 g/mol, XLogP of 4.12, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-1-[1-(2-methylpropanoyloxy)ethyl]-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 156534461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).