(2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H41N5O6 — CID 118318767

IUPAC(2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)O/C=C\CCOc1ccccc1CC(=O)NC3
InChIInChI=1S/C32H41N5O6/c1-21-27(28(30(39)40)43-31(2,3)4)29-36-14-12-32(5,13-15-36)42-17-9-8-16-41-24-11-7-6-10-22(24)18-26(38)33-20-23-19-25(34-21)37(29)35-23/h6-7,9-11,17,19,28H,8,12-16,18,20H2,1-5H3,(H,33,38)(H,39,40)/b17-9-/t28-/m0/s1
InChIKeyIEZZIMQBQXOKJW-ZNZBTRQASA-N
MW591.71 g/mol
LogP4.51
Rot. Bonds3

About (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118318767) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118318767
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Name(2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)O/C=C\CCOc1ccccc1CC(=O)NC3
InChIInChI=1S/C32H41N5O6/c1-21-27(28(30(39)40)43-31(2,3)4)29-36-14-12-32(5,13-15-36)42-17-9-8-16-41-24-11-7-6-10-22(24)18-26(38)33-20-23-19-25(34-21)37(29)35-23/h6-7,9-11,17,19,28H,8,12-16,18,20H2,1-5H3,(H,33,38)(H,39,40)/b17-9-/t28-/m0/s1
InChIKeyIEZZIMQBQXOKJW-ZNZBTRQASA-N
XLogP4.51
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118318767) is (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-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)O/C=C\CCOc1ccccc1CC(=O)NC3.
What is the InChIKey of (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IEZZIMQBQXOKJW-ZNZBTRQASA-N. The full InChI is InChI=1S/C32H41N5O6/c1-21-27(28(30(39)40)43-31(2,3)4)29-36-14-12-32(5,13-15-36)42-17-9-8-16-41-24-11-7-6-10-22(24)18-26(38)33-20-23-19-25(34-21)37(29)35-23/h6-7,9-11,17,19,28H,8,12-16,18,20H2,1-5H3,(H,33,38)(H,39,40)/b17-9-/t28-/m0/s1.
What are the key properties of (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 591.71 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118318767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).