1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C41H49N5O11 — CID 142339326

IUPAC1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)CO)cc1
InChIInChI=1S/C41H49N5O11/c1-6-8-9-10-19-54-40(51)46-36(42)28-13-15-29(16-14-28)44-37(48)32-20-27(7-2)34(53-5)21-31(32)30-17-18-33(38(49)43-22-26-11-12-26)45-35(30)39(50)56-25(4)57-41(52)55-24(3)23-47/h7,13-18,20-21,24-26,47H,2,6,8-12,19,22-23H2,1,3-5H3,(H,43,49)(H,44,48)(H2,42,46,51)
InChIKeyHGJBFSPQTRSJDE-UHFFFAOYSA-N
MW787.87 g/mol
LogP6.46
Rot. Bonds19

About 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 142339326) has the molecular formula C41H49N5O11 and a molecular weight of 787.87 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID142339326
Molecular FormulaC41H49N5O11
Molecular Weight787.87 g/mol
Exact Mass787.34
IUPAC Name1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)CO)cc1
InChIInChI=1S/C41H49N5O11/c1-6-8-9-10-19-54-40(51)46-36(42)28-13-15-29(16-14-28)44-37(48)32-20-27(7-2)34(53-5)21-31(32)30-17-18-33(38(49)43-22-26-11-12-26)45-35(30)39(50)56-25(4)57-41(52)55-24(3)23-47/h7,13-18,20-21,24-26,47H,2,6,8-12,19,22-23H2,1,3-5H3,(H,43,49)(H,44,48)(H2,42,46,51)
InChIKeyHGJBFSPQTRSJDE-UHFFFAOYSA-N
XLogP6.46
TPSA224.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 56.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 142339326) is 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)CO)cc1.
What is the InChIKey of 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is HGJBFSPQTRSJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O11/c1-6-8-9-10-19-54-40(51)46-36(42)28-13-15-29(16-14-28)44-37(48)32-20-27(7-2)34(53-5)21-31(32)30-17-18-33(38(49)43-22-26-11-12-26)45-35(30)39(50)56-25(4)57-41(52)55-24(3)23-47/h7,13-18,20-21,24-26,47H,2,6,8-12,19,22-23H2,1,3-5H3,(H,43,49)(H,44,48)(H2,42,46,51).
What are the key properties of 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 787.87 g/mol, XLogP of 6.46, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yloxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).