tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate

C36H41N7O5 — CID 169066708

About tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate

tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate (PubChem CID 169066708) has the molecular formula C36H41N7O5 and a molecular weight of 651.77 g/mol. Its IUPAC name is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate
• PubChem CID: 169066708
• Molecular Formula: C36H41N7O5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.32
• IUPAC Name: tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate
• SMILES: Cc1nnc(-c2ccc(CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)nn1
• InChI: InChI=1S/C36H41N7O5/c1-23-40-42-32(43-41-23)25-18-16-24(17-19-25)21-38-33(44)31(15-9-10-20-37-34(45)48-36(2,3)4)39-35(46)47-22-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-14,16-19,30-31H,9-10,15,20-22H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)
• InChIKey: KVXMQXZDEUWZBM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 157.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate (CID 169066708) is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate is Cc1nnc(-c2ccc(CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)nn1.

What is the InChIKey of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate?

The InChIKey is KVXMQXZDEUWZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O5/c1-23-40-42-32(43-41-23)25-18-16-24(17-19-25)21-38-33(44)31(15-9-10-20-37-34(45)48-36(2,3)4)39-35(46)47-22-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-14,16-19,30-31H,9-10,15,20-22H2,1-4H3,(H,37,45)(H,38,44)(H,39,46).

What are the key properties of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate?

tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate has a molecular weight of 651.77 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 169066708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).