tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate

C64H93N9O10 — CID 11029592

About tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 11029592) has the molecular formula C64H93N9O10 and a molecular weight of 1148.50 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 11029592
• Molecular Formula: C64H93N9O10
• Molecular Weight: 1148.50 g/mol
• Exact Mass: 1147.70
• IUPAC Name: tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4[nH]c(cc5nc2C(C)=C5CC)c(C)c4CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c(CC)c3CC)c(CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/C64H93N9O10/c1-15-43-41(7)59-60-42(8)44(16-2)52(73-60)36-50-40(6)48(20-22-58(75)66-24-28-79-32-34-81-30-26-68-62(77)83-64(12,13)14)56(70-50)38-54-46(18-4)45(17-3)53(71-54)37-55-47(39(5)49(69-55)35-51(43)72-59)19-21-57(74)65-23-27-78-31-33-80-29-25-67-61(76)82-63(9,10)11/h35-38,69-71H,15-34H2,1-14H3,(H,65,74)(H,66,75)(H,67,76)(H,68,77)/b49-35-,50-36-,51-35-,52-36-,53-37-,54-38-,55-37-,56-38-,60-59-
• InChIKey: BEJSSRDEEQQBPC-JAVKDARJSA-N
• XLogP: 10.99
• TPSA: 244.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.50
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 11029592) is tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate is CCC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4[nH]c(cc5nc2C(C)=C5CC)c(C)c4CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c(CC)c3CC)c(CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is BEJSSRDEEQQBPC-JAVKDARJSA-N. The full InChI is InChI=1S/C64H93N9O10/c1-15-43-41(7)59-60-42(8)44(16-2)52(73-60)36-50-40(6)48(20-22-58(75)66-24-28-79-32-34-81-30-26-68-62(77)83-64(12,13)14)56(70-50)38-54-46(18-4)45(17-3)53(71-54)37-55-47(39(5)49(69-55)35-51(43)72-59)19-21-57(74)65-23-27-78-31-33-80-29-25-67-61(76)82-63(9,10)11/h35-38,69-71H,15-34H2,1-14H3,(H,65,74)(H,66,75)(H,67,76)(H,68,77)/b49-35-,50-36-,51-35-,52-36-,53-37-,54-38-,55-37-,56-38-,60-59-.

What are the key properties of tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1148.50 g/mol, XLogP of 10.99, 28 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[3-[4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-18-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2(29),3,5,7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 11029592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).