1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate

C39H43N5O12 — CID 142339364

IUPAC1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1
InChIInChI=1S/C39H43N5O12/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)44-38(48)56-27-18-51-20-52-19-27)29(16-32(24)50-5)28-13-14-31(36(46)41-17-23-7-8-23)43-33(28)37(47)54-22(4)55-39(49)53-21(2)3/h6,9-16,21-23,27H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H2,40,44,48)
InChIKeyFOAYRXSNBHUNEF-UHFFFAOYSA-N
MW773.80 g/mol
LogP5.28
Rot. Bonds14

About 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 142339364) has the molecular formula C39H43N5O12 and a molecular weight of 773.80 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID142339364
Molecular FormulaC39H43N5O12
Molecular Weight773.80 g/mol
Exact Mass773.29
IUPAC Name1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1
InChIInChI=1S/C39H43N5O12/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)44-38(48)56-27-18-51-20-52-19-27)29(16-32(24)50-5)28-13-14-31(36(46)41-17-23-7-8-23)43-33(28)37(47)54-22(4)55-39(49)53-21(2)3/h6,9-16,21-23,27H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H2,40,44,48)
InChIKeyFOAYRXSNBHUNEF-UHFFFAOYSA-N
XLogP5.28
TPSA222.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.80
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (CID 142339364) is 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is FOAYRXSNBHUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O12/c1-6-24-15-30(35(45)42-26-11-9-25(10-12-26)34(40)44-38(48)56-27-18-51-20-52-19-27)29(16-32(24)50-5)28-13-14-31(36(46)41-17-23-7-8-23)43-33(28)37(47)54-22(4)55-39(49)53-21(2)3/h6,9-16,21-23,27H,1,7-8,17-20H2,2-5H3,(H,41,46)(H,42,45)(H2,40,44,48).
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 773.80 g/mol, XLogP of 5.28, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).