(2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H42N4O4 — CID 73387045

IUPAC(2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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/CCc1ccccc1-c1cccc-3c1
InChIInChI=1S/C36H42N4O4/c1-24-31(32(34(41)42)44-35(2,3)4)33-39-19-17-36(5,18-20-39)43-21-10-6-7-12-25-13-8-9-16-28(25)26-14-11-15-27(22-26)29-23-30(37-24)40(33)38-29/h6,8-11,13-16,22-23,32H,7,12,17-21H2,1-5H3,(H,41,42)/b10-6+/t32-/m0/s1
InChIKeyFVXYORBTKDZCDI-LYLASOKRSA-N
MW594.76 g/mol
LogP7.19
Rot. Bonds3

About (2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 73387045) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is (2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID73387045
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Name(2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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/CCc1ccccc1-c1cccc-3c1
InChIInChI=1S/C36H42N4O4/c1-24-31(32(34(41)42)44-35(2,3)4)33-39-19-17-36(5,18-20-39)43-21-10-6-7-12-25-13-8-9-16-28(25)26-14-11-15-27(22-26)29-23-30(37-24)40(33)38-29/h6,8-11,13-16,22-23,32H,7,12,17-21H2,1-5H3,(H,41,42)/b10-6+/t32-/m0/s1
InChIKeyFVXYORBTKDZCDI-LYLASOKRSA-N
XLogP7.19
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 73387045) is (2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-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/CCc1ccccc1-c1cccc-3c1.
What is the InChIKey of (2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FVXYORBTKDZCDI-LYLASOKRSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-24-31(32(34(41)42)44-35(2,3)4)33-39-19-17-36(5,18-20-39)43-21-10-6-7-12-25-13-8-9-16-28(25)26-14-11-15-27(22-26)29-23-30(37-24)40(33)38-29/h6,8-11,13-16,22-23,32H,7,12,17-21H2,1-5H3,(H,41,42)/b10-6+/t32-/m0/s1.
What are the key properties of (2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 594.76 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(23E)-4,27-dimethyl-26-oxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 73387045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).