2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C23H25N7O2 — CID 89113489

IUPAC2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC=C(C)[C@@H](N)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C23H25N7O2/c1-12(2)19(24)11-23(22-27-29-30-28-22)17-7-5-15(20(25)31)9-13(17)3-4-14-10-16(21(26)32)6-8-18(14)23/h5-10,19H,1,3-4,11,24H2,2H3,(H2,25,31)(H2,26,32)(H,27,28,29,30)/t19-/m0/s1
InChIKeyISTWLEWAGOUTJN-IBGZPJMESA-N
MW431.50 g/mol
LogP1.12
Rot. Bonds6

About 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 89113489) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID89113489
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC=C(C)[C@@H](N)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C23H25N7O2/c1-12(2)19(24)11-23(22-27-29-30-28-22)17-7-5-15(20(25)31)9-13(17)3-4-14-10-16(21(26)32)6-8-18(14)23/h5-10,19H,1,3-4,11,24H2,2H3,(H2,25,31)(H2,26,32)(H,27,28,29,30)/t19-/m0/s1
InChIKeyISTWLEWAGOUTJN-IBGZPJMESA-N
XLogP1.12
TPSA166.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 89113489) is 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is C=C(C)[C@@H](N)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21.
What is the InChIKey of 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is ISTWLEWAGOUTJN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N7O2/c1-12(2)19(24)11-23(22-27-29-30-28-22)17-7-5-15(20(25)31)9-13(17)3-4-14-10-16(21(26)32)6-8-18(14)23/h5-10,19H,1,3-4,11,24H2,2H3,(H2,25,31)(H2,26,32)(H,27,28,29,30)/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 431.50 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-methylbut-3-enyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 89113489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).