2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol

C38H51N5O3 — CID 144574498

IUPAC2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC/C=C/CCc2ccncc2-c2cccc-3c2)CC1
InChIInChI=1S/C32H35N5O2.C4H10O.C2H6/c1-22-26(19-30(38)39)31-36-16-13-32(2,14-17-36)12-6-4-3-5-8-23-11-15-33-21-27(23)24-9-7-10-25(18-24)28-20-29(34-22)37(31)35-28;1-4(2,3)5;1-2/h3-4,7,9-11,15,18,20-21H,5-6,8,12-14,16-17,19H2,1-2H3,(H,38,39);5H,1-3H3;1-2H3/b4-3+;;
InChIKeyNCCPCGPORYWUHJ-CZEFNJPISA-N
MW625.86 g/mol
LogP8.09
Rot. Bonds2

About 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol

2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol (PubChem CID 144574498) has the molecular formula C38H51N5O3 and a molecular weight of 625.86 g/mol. Its IUPAC name is 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
PubChem CID144574498
Molecular FormulaC38H51N5O3
Molecular Weight625.86 g/mol
Exact Mass625.40
IUPAC Name2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC/C=C/CCc2ccncc2-c2cccc-3c2)CC1
InChIInChI=1S/C32H35N5O2.C4H10O.C2H6/c1-22-26(19-30(38)39)31-36-16-13-32(2,14-17-36)12-6-4-3-5-8-23-11-15-33-21-27(23)24-9-7-10-25(18-24)28-20-29(34-22)37(31)35-28;1-4(2,3)5;1-2/h3-4,7,9-11,15,18,20-21H,5-6,8,12-14,16-17,19H2,1-2H3,(H,38,39);5H,1-3H3;1-2H3/b4-3+;;
InChIKeyNCCPCGPORYWUHJ-CZEFNJPISA-N
XLogP8.09
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The IUPAC name of 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol (CID 144574498) is 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol.
What is the SMILES notation for 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The canonical SMILES for 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol is CC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC/C=C/CCc2ccncc2-c2cccc-3c2)CC1.
What is the InChIKey of 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The InChIKey is NCCPCGPORYWUHJ-CZEFNJPISA-N. The full InChI is InChI=1S/C32H35N5O2.C4H10O.C2H6/c1-22-26(19-30(38)39)31-36-16-13-32(2,14-17-36)12-6-4-3-5-8-23-11-15-33-21-27(23)24-9-7-10-25(18-24)28-20-29(34-22)37(31)35-28;1-4(2,3)5;1-2/h3-4,7,9-11,15,18,20-21H,5-6,8,12-14,16-17,19H2,1-2H3,(H,38,39);5H,1-3H3;1-2H3/b4-3+;;.
What are the key properties of 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol has a molecular weight of 625.86 g/mol, XLogP of 8.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(23Z)-4,27-dimethyl-1,5,7,8,17-pentazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18,23-undecaen-3-yl]acetic acid;ethane;2-methylpropan-2-ol is sourced from PubChem (CID 144574498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).