2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid

C31H30N4O4 — CID 170383296

IUPAC2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid
SMILESCc1ccc2cc1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(c1)nnn3CC/C=C\CO2
InChIInChI=1S/C31H30N4O4/c1-20-5-9-25-17-26(20)31(38)34-13-11-21-6-7-22(15-24(21)19-34)27(18-30(36)37)23-8-10-29-28(16-23)32-33-35(29)12-3-2-4-14-39-25/h2,4-10,15-17,27H,3,11-14,18-19H2,1H3,(H,36,37)/b4-2-
InChIKeyOYAFBURDISGWLD-RQOWECAXSA-N
MW522.61 g/mol
LogP4.88
Rot. Bonds2

About 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid

2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid (PubChem CID 170383296) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid
PubChem CID170383296
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid
SMILESCc1ccc2cc1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(c1)nnn3CC/C=C\CO2
InChIInChI=1S/C31H30N4O4/c1-20-5-9-25-17-26(20)31(38)34-13-11-21-6-7-22(15-24(21)19-34)27(18-30(36)37)23-8-10-29-28(16-23)32-33-35(29)12-3-2-4-14-39-25/h2,4-10,15-17,27H,3,11-14,18-19H2,1H3,(H,36,37)/b4-2-
InChIKeyOYAFBURDISGWLD-RQOWECAXSA-N
XLogP4.88
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid?
The IUPAC name of 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid (CID 170383296) is 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid.
What is the SMILES notation for 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid?
The canonical SMILES for 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid is Cc1ccc2cc1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(c1)nnn3CC/C=C\CO2.
What is the InChIKey of 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid?
The InChIKey is OYAFBURDISGWLD-RQOWECAXSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-20-5-9-25-17-26(20)31(38)34-13-11-21-6-7-22(15-24(21)19-34)27(18-30(36)37)23-8-10-29-28(16-23)32-33-35(29)12-3-2-4-14-39-25/h2,4-10,15-17,27H,3,11-14,18-19H2,1H3,(H,36,37)/b4-2-.
What are the key properties of 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid?
2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid has a molecular weight of 522.61 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13E)-20-methyl-22-oxo-16-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.13,7.117,21.06,10.026,30]tritriaconta-1(29),3(33),4,6,8,13,17(32),18,20,26(30),27-undecaen-2-yl]acetic acid is sourced from PubChem (CID 170383296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).