1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

C76H80N10O21 — CID 134479716

IUPAC1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3/C=C/c3cc(C(=O)Nc4ccc(-c5noc(=O)[nH]5)cc4)c(-c4ccc(C(=O)NCC5CC5)nc4C(=O)OC(C)OC(=O)OC(C)C)cc3OC)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C76H80N10O21/c1-13-44-31-56(66(87)80-50-22-18-45(19-23-50)64(77)84-74(95)105-41(9)102-71(92)38(4)5)54(33-60(44)98-11)52-27-29-59(83-62(52)72(93)103-40(8)101-70(91)37(2)3)69(90)79-36-49-30-47(49)16-17-48-32-57(67(88)81-51-24-20-46(21-25-51)65-85-75(96)107-86-65)55(34-61(48)99-12)53-26-28-58(68(89)78-35-43-14-15-43)82-63(53)73(94)104-42(10)106-76(97)100-39(6)7/h13,16-29,31-34,37-43,47,49H,1,14-15,30,35-36H2,2-12H3,(H,78,89)(H,79,90)(H,80,87)(H,81,88)(H2,77,84,95)(H,85,86,96)/b17-16+
InChIKeyIXPORNIRUPJPCL-WUKNDPDISA-N
MW1469.52 g/mol
LogP10.90
Rot. Bonds30

About 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 134479716) has the molecular formula C76H80N10O21 and a molecular weight of 1469.52 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
PubChem CID134479716
Molecular FormulaC76H80N10O21
Molecular Weight1469.52 g/mol
Exact Mass1468.55
IUPAC Name1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3/C=C/c3cc(C(=O)Nc4ccc(-c5noc(=O)[nH]5)cc4)c(-c4ccc(C(=O)NCC5CC5)nc4C(=O)OC(C)OC(=O)OC(C)C)cc3OC)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
InChIInChI=1S/C76H80N10O21/c1-13-44-31-56(66(87)80-50-22-18-45(19-23-50)64(77)84-74(95)105-41(9)102-71(92)38(4)5)54(33-60(44)98-11)52-27-29-59(83-62(52)72(93)103-40(8)101-70(91)37(2)3)69(90)79-36-49-30-47(49)16-17-48-32-57(67(88)81-51-24-20-46(21-25-51)65-85-75(96)107-86-65)55(34-61(48)99-12)53-26-28-58(68(89)78-35-43-14-15-43)82-63(53)73(94)104-42(10)106-76(97)100-39(6)7/h13,16-29,31-34,37-43,47,49H,1,14-15,30,35-36H2,2-12H3,(H,78,89)(H,79,90)(H,80,87)(H,81,88)(H2,77,84,95)(H,85,86,96)/b17-16+
InChIKeyIXPORNIRUPJPCL-WUKNDPDISA-N
XLogP10.90
TPSA422.44 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001469.52
LogP ≤ 510.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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'}

Analyze 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 134479716) is 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3/C=C/c3cc(C(=O)Nc4ccc(-c5noc(=O)[nH]5)cc4)c(-c4ccc(C(=O)NCC5CC5)nc4C(=O)OC(C)OC(=O)OC(C)C)cc3OC)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.
What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The InChIKey is IXPORNIRUPJPCL-WUKNDPDISA-N. The full InChI is InChI=1S/C76H80N10O21/c1-13-44-31-56(66(87)80-50-22-18-45(19-23-50)64(77)84-74(95)105-41(9)102-71(92)38(4)5)54(33-60(44)98-11)52-27-29-59(83-62(52)72(93)103-40(8)101-70(91)37(2)3)69(90)79-36-49-30-47(49)16-17-48-32-57(67(88)81-51-24-20-46(21-25-51)65-85-75(96)107-86-65)55(34-61(48)99-12)53-26-28-58(68(89)78-35-43-14-15-43)82-63(53)73(94)104-42(10)106-76(97)100-39(6)7/h13,16-29,31-34,37-43,47,49H,1,14-15,30,35-36H2,2-12H3,(H,78,89)(H,79,90)(H,80,87)(H,81,88)(H2,77,84,95)(H,85,86,96)/b17-16+.
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?
1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 1469.52 g/mol, XLogP of 10.90, 30 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 6-[[2-[(E)-2-[4-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-2-methoxy-5-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 134479716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).