2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate

C37H52N6O4 — CID 170192108

About 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate

2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate (PubChem CID 170192108) has the molecular formula C37H52N6O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate.

Molecular Properties

• Compound Name: 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate
• PubChem CID: 170192108
• Molecular Formula: C37H52N6O4
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.41
• IUPAC Name: 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate
• SMILES: CC(C)(C)NC(CCCCNC(=O)OCCn1nnc2c1-c1ccccc1CN(C(=O)C(C)(C)C)c1ccccc1-2)C(=O)C(C)(C)C
• InChI: InChI=1S/C37H52N6O4/c1-35(2,3)32(44)28(39-37(7,8)9)19-14-15-21-38-34(46)47-23-22-43-31-26-17-11-10-16-25(26)24-42(33(45)36(4,5)6)29-20-13-12-18-27(29)30(31)40-41-43/h10-13,16-18,20,28,39H,14-15,19,21-24H2,1-9H3,(H,38,46)
• InChIKey: DOJWHJRLEGJHIP-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate?

The IUPAC name of 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate (CID 170192108) is 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate.

What is the SMILES notation for 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate?

The canonical SMILES for 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate is CC(C)(C)NC(CCCCNC(=O)OCCn1nnc2c1-c1ccccc1CN(C(=O)C(C)(C)C)c1ccccc1-2)C(=O)C(C)(C)C.

What is the InChIKey of 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate?

The InChIKey is DOJWHJRLEGJHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O4/c1-35(2,3)32(44)28(39-37(7,8)9)19-14-15-21-38-34(46)47-23-22-43-31-26-17-11-10-16-25(26)24-42(33(45)36(4,5)6)29-20-13-12-18-27(29)30(31)40-41-43/h10-13,16-18,20,28,39H,14-15,19,21-24H2,1-9H3,(H,38,46).

What are the key properties of 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate?

2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate has a molecular weight of 644.86 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate is sourced from PubChem (CID 170192108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).