2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C34H42N8O3 — CID 58253361

About 2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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 58253361) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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: 58253361
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: 2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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]1CCCN1C(=O)CC[C@@H](C)CC1(c2nnnn2C)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21
• InChI: InChI=1S/C34H42N8O3/c1-22(10-17-30(43)42-18-8-9-29(42)35-2)21-34(33-36-37-38-41(33)7)27-15-13-25(31(44)39(3)4)19-23(27)11-12-24-20-26(14-16-28(24)34)32(45)40(5)6/h13-16,19-20,22,29H,8-12,17-18,21H2,1,3-7H3/t22-,29+/m1/s1
• InChIKey: CPDCASPLGNGVMY-MNNSJKJDSA-N
• XLogP: 3.72
• TPSA: 108.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
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-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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 58253361) is 2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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]1CCCN1C(=O)CC[C@@H](C)CC1(c2nnnn2C)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21.

What is the InChIKey of 2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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 CPDCASPLGNGVMY-MNNSJKJDSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-22(10-17-30(43)42-18-8-9-29(42)35-2)21-34(33-36-37-38-41(33)7)27-15-13-25(31(44)39(3)4)19-23(27)11-12-24-20-26(14-16-28(24)34)32(45)40(5)6/h13-16,19-20,22,29H,8-12,17-18,21H2,1,3-7H3/t22-,29+/m1/s1.

What are the key properties of 2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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 610.76 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-5-[(2R)-2-isocyanopyrrolidin-1-yl]-2-methyl-5-oxopentyl]-6-N,6-N,13-N,13-N-tetramethyl-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 58253361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).