2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol

C34H59N7O5 — CID 144908141

IUPAC2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCOC1(CCCCC1)/C(N)=C\N(N)C3
InChIInChI=1S/C28H43N7O4.C4H10O.C2H6/c1-20-22(17-25(36)37)26-33-12-10-27(2,11-13-33)38-14-6-7-15-39-28(8-4-3-5-9-28)23(29)19-34(30)18-21-16-24(31-20)35(26)32-21;1-4(2,3)5;1-2/h16,19H,3-15,17-18,29-30H2,1-2H3,(H,36,37);5H,1-3H3;1-2H3/b23-19+;;
InChIKeyYTEOSHSLBQQFDU-GHEHHKQRSA-N
MW645.89 g/mol
LogP4.83
Rot. Bonds2

About 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol

2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol (PubChem CID 144908141) has the molecular formula C34H59N7O5 and a molecular weight of 645.89 g/mol. Its IUPAC name is 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol
PubChem CID144908141
Molecular FormulaC34H59N7O5
Molecular Weight645.89 g/mol
Exact Mass645.46
IUPAC Name2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCOC1(CCCCC1)/C(N)=C\N(N)C3
InChIInChI=1S/C28H43N7O4.C4H10O.C2H6/c1-20-22(17-25(36)37)26-33-12-10-27(2,11-13-33)38-14-6-7-15-39-28(8-4-3-5-9-28)23(29)19-34(30)18-21-16-24(31-20)35(26)32-21;1-4(2,3)5;1-2/h16,19H,3-15,17-18,29-30H2,1-2H3,(H,36,37);5H,1-3H3;1-2H3/b23-19+;;
InChIKeyYTEOSHSLBQQFDU-GHEHHKQRSA-N
XLogP4.83
TPSA164.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-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-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The IUPAC name of 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol (CID 144908141) is 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol.
What is the SMILES notation for 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The canonical SMILES for 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol is CC.CC(C)(C)O.Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCOC1(CCCCC1)/C(N)=C\N(N)C3.
What is the InChIKey of 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
The InChIKey is YTEOSHSLBQQFDU-GHEHHKQRSA-N. The full InChI is InChI=1S/C28H43N7O4.C4H10O.C2H6/c1-20-22(17-25(36)37)26-33-12-10-27(2,11-13-33)38-14-6-7-15-39-28(8-4-3-5-9-28)23(29)19-34(30)18-21-16-24(31-20)35(26)32-21;1-4(2,3)5;1-2/h16,19H,3-15,17-18,29-30H2,1-2H3,(H,36,37);5H,1-3H3;1-2H3/b23-19+;;.
What are the key properties of 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol?
2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol has a molecular weight of 645.89 g/mol, XLogP of 4.83, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12Z)-11,13-diamino-4,21-dimethylspiro[15,20-dioxa-1,5,7,8,11-pentazatetracyclo[19.2.2.16,9.02,7]hexacosa-2,4,6(26),8,12-pentaene-14,1'-cyclohexane]-3-yl]acetic acid;ethane;2-methylpropan-2-ol is sourced from PubChem (CID 144908141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).