tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate

C58H90N14O14 — CID 129308404

IUPACtert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate
SMILESCCCCOn1c2ccc(c1=O)C(=O)NCCN1CCNC(=O)c3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCNC(=O)c2ccc(c(=O)n2OCCCC)C(=O)NCCN(CC(N)CCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C58H90N14O14/c1-7-10-37-83-70-45-19-16-42(54(70)79)48(73)60-23-32-68-33-24-61-49(74)43-17-20-46(71(55(43)80)84-38-11-8-2)52(77)64-26-30-67(29-25-63-51(45)76)31-27-65-53(78)47-21-18-44(56(81)72(47)85-39-12-9-3)50(75)62-28-34-69(36-35-68)40-41(59)15-13-14-22-66-57(82)86-58(4,5)6/h16-21,41H,7-15,22-40,59H2,1-6H3,(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,82)
InChIKeyLSQWLOZXYNCIAZ-UHFFFAOYSA-N
MW1207.44 g/mol
LogP-0.41
Rot. Bonds19

About tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate

tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate (PubChem CID 129308404) has the molecular formula C58H90N14O14 and a molecular weight of 1207.44 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate
PubChem CID129308404
Molecular FormulaC58H90N14O14
Molecular Weight1207.44 g/mol
Exact Mass1206.68
IUPAC Nametert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate
SMILESCCCCOn1c2ccc(c1=O)C(=O)NCCN1CCNC(=O)c3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCNC(=O)c2ccc(c(=O)n2OCCCC)C(=O)NCCN(CC(N)CCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C58H90N14O14/c1-7-10-37-83-70-45-19-16-42(54(70)79)48(73)60-23-32-68-33-24-61-49(74)43-17-20-46(71(55(43)80)84-38-11-8-2)52(77)64-26-30-67(29-25-63-51(45)76)31-27-65-53(78)47-21-18-44(56(81)72(47)85-39-12-9-3)50(75)62-28-34-69(36-35-68)40-41(59)15-13-14-22-66-57(82)86-58(4,5)6/h16-21,41H,7-15,22-40,59H2,1-6H3,(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,82)
InChIKeyLSQWLOZXYNCIAZ-UHFFFAOYSA-N
XLogP-0.41
TPSA342.36 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate (CID 129308404) is tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate is CCCCOn1c2ccc(c1=O)C(=O)NCCN1CCNC(=O)c3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCNC(=O)c2ccc(c(=O)n2OCCCC)C(=O)NCCN(CC(N)CCCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
The InChIKey is LSQWLOZXYNCIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90N14O14/c1-7-10-37-83-70-45-19-16-42(54(70)79)48(73)60-23-32-68-33-24-61-49(74)43-17-20-46(71(55(43)80)84-38-11-8-2)52(77)64-26-30-67(29-25-63-51(45)76)31-27-65-53(78)47-21-18-44(56(81)72(47)85-39-12-9-3)50(75)62-28-34-69(36-35-68)40-41(59)15-13-14-22-66-57(82)86-58(4,5)6/h16-21,41H,7-15,22-40,59H2,1-6H3,(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,82).
What are the key properties of tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate has a molecular weight of 1207.44 g/mol, XLogP of -0.41, 19 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate is sourced from PubChem (CID 129308404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).