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

C40H45N5O12 — CID 142339626

IUPAC1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC[C@H]1OC[C@H](O)[C@@H]1O)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/C40H45N5O12/c1-6-23-15-28(36(48)43-25-11-9-24(10-12-25)35(41)45-40(52)55-19-32-34(47)30(46)18-54-32)27(16-31(23)53-5)26-13-14-29(37(49)42-17-22-7-8-22)44-33(26)39(51)57-21(4)56-38(50)20(2)3/h6,9-16,20-22,30,32,34,46-47H,1,7-8,17-19H2,2-5H3,(H,42,49)(H,43,48)(H2,41,45,52)/t21?,30-,32+,34-/m0/s1
InChIKeyRNHCPSIFQRLSCV-VIVRHGSLSA-N
MW787.82 g/mol
LogP3.67
Rot. Bonds15

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

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 142339626) has the molecular formula C40H45N5O12 and a molecular weight of 787.82 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID142339626
Molecular FormulaC40H45N5O12
Molecular Weight787.82 g/mol
Exact Mass787.31
IUPAC Name1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC[C@H]1OC[C@H](O)[C@@H]1O)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/C40H45N5O12/c1-6-23-15-28(36(48)43-25-11-9-24(10-12-25)35(41)45-40(52)55-19-32-34(47)30(46)18-54-32)27(16-31(23)53-5)26-13-14-29(37(49)42-17-22-7-8-22)44-33(26)39(51)57-21(4)56-38(50)20(2)3/h6,9-16,20-22,30,32,34,46-47H,1,7-8,17-19H2,2-5H3,(H,42,49)(H,43,48)(H2,41,45,52)/t21?,30-,32+,34-/m0/s1
InChIKeyRNHCPSIFQRLSCV-VIVRHGSLSA-N
XLogP3.67
TPSA244.79 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.82
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (CID 142339626) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OC[C@H]1OC[C@H](O)[C@@H]1O)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-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is RNHCPSIFQRLSCV-VIVRHGSLSA-N. The full InChI is InChI=1S/C40H45N5O12/c1-6-23-15-28(36(48)43-25-11-9-24(10-12-25)35(41)45-40(52)55-19-32-34(47)30(46)18-54-32)27(16-31(23)53-5)26-13-14-29(37(49)42-17-22-7-8-22)44-33(26)39(51)57-21(4)56-38(50)20(2)3/h6,9-16,20-22,30,32,34,46-47H,1,7-8,17-19H2,2-5H3,(H,42,49)(H,43,48)(H2,41,45,52)/t21?,30-,32+,34-/m0/s1.
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 787.82 g/mol, XLogP of 3.67, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).