methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C30H32N4O3 — CID 164890042

IUPACmethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
SMILESCCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\c3ccc([nH]3)/C=2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H32N4O3/c1-7-19-15(4)21-11-18-9-8-17(31-18)10-20-13(2)14(3)27(33-20)25-26(30(36)37-6)29(35)24-16(5)22(34-28(24)25)12-23(19)32-21/h8-14,26,31-34H,7H2,1-6H3/b20-10-,21-11-,23-12-,27-25-/t13-,14-,26+/m0/s1
InChIKeyGHYBDXVHLBBOGM-QGTXNZNKSA-N
MW496.61 g/mol
LogP3.43
Rot. Bonds2

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 164890042) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
PubChem CID164890042
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Namemethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
SMILESCCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\c3ccc([nH]3)/C=2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H32N4O3/c1-7-19-15(4)21-11-18-9-8-17(31-18)10-20-13(2)14(3)27(33-20)25-26(30(36)37-6)29(35)24-16(5)22(34-28(24)25)12-23(19)32-21/h8-14,26,31-34H,7H2,1-6H3/b20-10-,21-11-,23-12-,27-25-/t13-,14-,26+/m0/s1
InChIKeyGHYBDXVHLBBOGM-QGTXNZNKSA-N
XLogP3.43
TPSA102.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate with MolForge

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Related Compounds

methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,16,17,21,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 134163652
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627177
methyl (1Z,3R,9Z,13Z,19Z,21S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 162369678
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 155928362
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 155488596
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627231
methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 164890036
3-[(1Z,3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
CID 134163610
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 164664357
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42626728
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 23641213
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 155819235

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
The IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 164890042) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.
What is the SMILES notation for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
The canonical SMILES for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is CCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\c3ccc([nH]3)/C=2)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
The InChIKey is GHYBDXVHLBBOGM-QGTXNZNKSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-7-19-15(4)21-11-18-9-8-17(31-18)10-20-13(2)14(3)27(33-20)25-26(30(36)37-6)29(35)24-16(5)22(34-28(24)25)12-23(19)32-21/h8-14,26,31-34H,7H2,1-6H3/b20-10-,21-11-,23-12-,27-25-/t13-,14-,26+/m0/s1.
What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-12,21,22,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 164890042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).