(2S)-2-[(23E)-4,27-dimethyl-26-oxa-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

C35H41N5O4 — CID 73386736

IUPAC(2S)-2-[(23E)-4,27-dimethyl-26-oxa-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)(CC1)OC/C=C/CCc1ccncc1-c1cccc-3c1
InChIInChI=1S/C35H41N5O4/c1-23-30(31(33(41)42)44-34(2,3)4)32-39-17-14-35(5,15-18-39)43-19-8-6-7-10-24-13-16-36-22-27(24)25-11-9-12-26(20-25)28-21-29(37-23)40(32)38-28/h6,8-9,11-13,16,20-22,31H,7,10,14-15,17-19H2,1-5H3,(H,41,42)/b8-6+/t31-/m0/s1
InChIKeyGETVHVVGELYSOM-WDGKFDFTSA-N
MW595.74 g/mol
LogP6.59
Rot. Bonds3

About (2S)-2-[(23E)-4,27-dimethyl-26-oxa-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-[(23E)-4,27-dimethyl-26-oxa-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 73386736) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2S)-2-[(23E)-4,27-dimethyl-26-oxa-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-[(23E)-4,27-dimethyl-26-oxa-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 CID73386736
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name(2S)-2-[(23E)-4,27-dimethyl-26-oxa-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)(CC1)OC/C=C/CCc1ccncc1-c1cccc-3c1
InChIInChI=1S/C35H41N5O4/c1-23-30(31(33(41)42)44-34(2,3)4)32-39-17-14-35(5,15-18-39)43-19-8-6-7-10-24-13-16-36-22-27(24)25-11-9-12-26(20-25)28-21-29(37-23)40(32)38-28/h6,8-9,11-13,16,20-22,31H,7,10,14-15,17-19H2,1-5H3,(H,41,42)/b8-6+/t31-/m0/s1
InChIKeyGETVHVVGELYSOM-WDGKFDFTSA-N
XLogP6.59
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(23E)-4,27-dimethyl-26-oxa-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-[(23E)-4,27-dimethyl-26-oxa-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-[(23E)-4,27-dimethyl-26-oxa-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 73386736) is (2S)-2-[(23E)-4,27-dimethyl-26-oxa-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-[(23E)-4,27-dimethyl-26-oxa-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-[(23E)-4,27-dimethyl-26-oxa-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)(CC1)OC/C=C/CCc1ccncc1-c1cccc-3c1.
What is the InChIKey of (2S)-2-[(23E)-4,27-dimethyl-26-oxa-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 GETVHVVGELYSOM-WDGKFDFTSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-23-30(31(33(41)42)44-34(2,3)4)32-39-17-14-35(5,15-18-39)43-19-8-6-7-10-24-13-16-36-22-27(24)25-11-9-12-26(20-25)28-21-29(37-23)40(32)38-28/h6,8-9,11-13,16,20-22,31H,7,10,14-15,17-19H2,1-5H3,(H,41,42)/b8-6+/t31-/m0/s1.
What are the key properties of (2S)-2-[(23E)-4,27-dimethyl-26-oxa-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-[(23E)-4,27-dimethyl-26-oxa-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 595.74 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(23E)-4,27-dimethyl-26-oxa-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 73386736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).