1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C41H45N5O12 — CID 142339420

IUPAC1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC[C@@H]1C[C@@H](O)CC(=O)O1)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/C41H45N5O12/c1-6-24-15-31(37(49)44-26-11-9-25(10-12-26)36(42)46-41(53)55-20-28-16-27(47)17-34(48)58-28)30(18-33(24)54-5)29-13-14-32(38(50)43-19-23-7-8-23)45-35(29)40(52)57-22(4)56-39(51)21(2)3/h6,9-15,18,21-23,27-28,47H,1,7-8,16-17,19-20H2,2-5H3,(H,43,50)(H,44,49)(H2,42,46,53)/t22?,27-,28+/m1/s1
InChIKeyRDVVIUNIQUIZRZ-MYDYDDKHSA-N
MW799.83 g/mol
LogP4.61
Rot. Bonds15

About 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 142339420) has the molecular formula C41H45N5O12 and a molecular weight of 799.83 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID142339420
Molecular FormulaC41H45N5O12
Molecular Weight799.83 g/mol
Exact Mass799.31
IUPAC Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC[C@@H]1C[C@@H](O)CC(=O)O1)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/C41H45N5O12/c1-6-24-15-31(37(49)44-26-11-9-25(10-12-26)36(42)46-41(53)55-20-28-16-27(47)17-34(48)58-28)30(18-33(24)54-5)29-13-14-32(38(50)43-19-23-7-8-23)45-35(29)40(52)57-22(4)56-39(51)21(2)3/h6,9-15,18,21-23,27-28,47H,1,7-8,16-17,19-20H2,2-5H3,(H,43,50)(H,44,49)(H2,42,46,53)/t22?,27-,28+/m1/s1
InChIKeyRDVVIUNIQUIZRZ-MYDYDDKHSA-N
XLogP4.61
TPSA241.63 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.83
LogP ≤ 54.61
H-Bond Donors ≤ 55
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-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 142339420) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]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-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OC[C@@H]1C[C@@H](O)CC(=O)O1)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-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is RDVVIUNIQUIZRZ-MYDYDDKHSA-N. The full InChI is InChI=1S/C41H45N5O12/c1-6-24-15-31(37(49)44-26-11-9-25(10-12-26)36(42)46-41(53)55-20-28-16-27(47)17-34(48)58-28)30(18-33(24)54-5)29-13-14-32(38(50)43-19-23-7-8-23)45-35(29)40(52)57-22(4)56-39(51)21(2)3/h6,9-15,18,21-23,27-28,47H,1,7-8,16-17,19-20H2,2-5H3,(H,43,50)(H,44,49)(H2,42,46,53)/t22?,27-,28+/m1/s1.
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[N-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 799.83 g/mol, XLogP of 4.61, 15 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-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).