2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C31H34N8O3 — CID 58253943

About 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 58253943) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 58253943
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• SMILES: [C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CC[C@@H](C)CC1(c2nnnn2C)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C31H34N8O3/c1-17(4-11-27(40)39-25-14-22(25)15-26(39)34-2)16-31(30-35-36-37-38(30)3)23-9-7-20(28(32)41)12-18(23)5-6-19-13-21(29(33)42)8-10-24(19)31/h7-10,12-13,17,22,25-26H,4-6,11,14-16H2,1,3H3,(H2,32,41)(H2,33,42)/t17-,22+,25+,26+/m1/s1
• InChIKey: UMNZWJBHTYJXRX-KVYSWNFHSA-N
• XLogP: 2.51
• TPSA: 154.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-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-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 58253943) is 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-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-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-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-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is [C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CC[C@@H](C)CC1(c2nnnn2C)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21.

What is the InChIKey of 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is UMNZWJBHTYJXRX-KVYSWNFHSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-17(4-11-27(40)39-25-14-22(25)15-26(39)34-2)16-31(30-35-36-37-38(30)3)23-9-7-20(28(32)41)12-18(23)5-6-19-13-21(29(33)42)8-10-24(19)31/h7-10,12-13,17,22,25-26H,4-6,11,14-16H2,1,3H3,(H2,32,41)(H2,33,42)/t17-,22+,25+,26+/m1/s1.

What are the key properties of 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-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 566.67 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-5-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-5-oxopentyl]-2-(1-methyltetrazol-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 58253943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).