(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H43N5O3 — CID 86577931

IUPAC(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC/C=C/CCc2ccncc2-c2cccc-3c2)CC1
InChIInChI=1S/C36H43N5O3/c1-24-31(32(34(42)43)44-35(2,3)4)33-40-19-16-36(5,17-20-40)15-9-7-6-8-11-25-14-18-37-23-28(25)26-12-10-13-27(21-26)29-22-30(38-24)41(33)39-29/h6-7,10,12-14,18,21-23,32H,8-9,11,15-17,19-20H2,1-5H3,(H,42,43)/b7-6+/t32-/m0/s1
InChIKeyLEHOTKSPSGCUSA-SZOVNWDQSA-N
MW593.77 g/mol
LogP7.60
Rot. Bonds3

About (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577931) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577931
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC/C=C/CCc2ccncc2-c2cccc-3c2)CC1
InChIInChI=1S/C36H43N5O3/c1-24-31(32(34(42)43)44-35(2,3)4)33-40-19-16-36(5,17-20-40)15-9-7-6-8-11-25-14-18-37-23-28(25)26-12-10-13-27(21-26)29-22-30(38-24)41(33)39-29/h6-7,10,12-14,18,21-23,32H,8-9,11,15-17,19-20H2,1-5H3,(H,42,43)/b7-6+/t32-/m0/s1
InChIKeyLEHOTKSPSGCUSA-SZOVNWDQSA-N
XLogP7.60
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577931) is (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC/C=C/CCc2ccncc2-c2cccc-3c2)CC1.
What is the InChIKey of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LEHOTKSPSGCUSA-SZOVNWDQSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-24-31(32(34(42)43)44-35(2,3)4)33-40-19-16-36(5,17-20-40)15-9-7-6-8-11-25-14-18-37-23-28(25)26-12-10-13-27(21-26)29-22-30(38-24)41(33)39-29/h6-7,10,12-14,18,21-23,32H,8-9,11,15-17,19-20H2,1-5H3,(H,42,43)/b7-6+/t32-/m0/s1.
What are the key properties of (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 593.77 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).