tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate

About tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate

tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate (PubChem CID 118137115) has the molecular formula C50H81N7O10 and a molecular weight of 940.24 g/mol. Its IUPAC name is tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate
PubChem CID	118137115
Molecular Formula	C50H81N7O10
Molecular Weight	940.24 g/mol
Exact Mass	939.60
IUPAC Name	tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate
SMILES	CCCCOc1c2ccc(c1OCCCC)C(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)c1ccc(c(OCCCC)c1OCCCC)C(=O)NCCN(CCC)CCNC2=O
InChI	InChI=1S/C50H81N7O10/c1-9-14-33-63-41-37-18-20-39(43(41)65-35-16-11-3)47(60)53-24-30-57(32-26-55-49(62)67-50(6,7)8)31-25-54-48(61)40-21-19-38(42(64-34-15-10-2)44(40)66-36-17-12-4)46(59)52-23-29-56(27-13-5)28-22-51-45(37)58/h18-21H,9-17,22-36H2,1-8H3,(H,51,58)(H,52,59)(H,53,60)(H,54,61)(H,55,62)
InChIKey	PRBIGSUQJCASLO-UHFFFAOYSA-N
XLogP	6.57
TPSA	198.13 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	21
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.24
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate (CID 118137115) is tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate is CCCCOc1c2ccc(c1OCCCC)C(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)c1ccc(c(OCCCC)c1OCCCC)C(=O)NCCN(CCC)CCNC2=O.

What is the InChIKey of tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate?

The InChIKey is PRBIGSUQJCASLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81N7O10/c1-9-14-33-63-41-37-18-20-39(43(41)65-35-16-11-3)47(60)53-24-30-57(32-26-55-49(62)67-50(6,7)8)31-25-54-48(61)40-21-19-38(42(64-34-15-10-2)44(40)66-36-17-12-4)46(59)52-23-29-56(27-13-5)28-22-51-45(37)58/h18-21H,9-17,22-36H2,1-8H3,(H,51,58)(H,52,59)(H,53,60)(H,54,61)(H,55,62).

What are the key properties of tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate?

tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate has a molecular weight of 940.24 g/mol, XLogP of 6.57, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate is sourced from PubChem (CID 118137115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).