1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride

C53H72Cl4N12O16 — CID 162333865

IUPAC1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCCCCNC(=O)c1ccc(C(=O)NCCN2CCNC(=O)c3ccc(c(O)c3O)C(=O)NCCN3CCNC(=O)c4ccc(c(O)c4O)C(=O)NCCN(CCNC(=O)c4ccc(c(O)c4O)C(=O)NCC3)CC2)c(O)c1O
InChIInChI=1S/C53H68N12O16.4ClH/c54-12-2-1-3-13-55-46(74)30-4-5-31(39(67)38(30)66)50(78)59-17-24-64-25-18-60-51(79)35-9-6-32(40(68)43(35)71)47(75)56-14-21-63-22-15-57-48(76)33-7-10-36(44(72)41(33)69)52(80)61-19-26-65(29-28-64)27-20-62-53(81)37-11-8-34(42(70)45(37)73)49(77)58-16-23-63;;;;/h4-11,66-73H,1-3,12-29,54H2,(H,55,74)(H,56,75)(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,61,80)(H,62,81);4*1H
InChIKeyDWVCOYHIEFTDGW-UHFFFAOYSA-N
MW1275.04 g/mol
LogP0.02
Rot. Bonds10

About 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride

1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride (PubChem CID 162333865) has the molecular formula C53H72Cl4N12O16 and a molecular weight of 1275.04 g/mol. Its IUPAC name is 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride.

Molecular Properties

Compound Name1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride
PubChem CID162333865
Molecular FormulaC53H72Cl4N12O16
Molecular Weight1275.04 g/mol
Exact Mass1272.39
IUPAC Name1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCCCCNC(=O)c1ccc(C(=O)NCCN2CCNC(=O)c3ccc(c(O)c3O)C(=O)NCCN3CCNC(=O)c4ccc(c(O)c4O)C(=O)NCCN(CCNC(=O)c4ccc(c(O)c4O)C(=O)NCC3)CC2)c(O)c1O
InChIInChI=1S/C53H68N12O16.4ClH/c54-12-2-1-3-13-55-46(74)30-4-5-31(39(67)38(30)66)50(78)59-17-24-64-25-18-60-51(79)35-9-6-32(40(68)43(35)71)47(75)56-14-21-63-22-15-57-48(76)33-7-10-36(44(72)41(33)69)52(80)61-19-26-65(29-28-64)27-20-62-53(81)37-11-8-34(42(70)45(37)73)49(77)58-16-23-63;;;;/h4-11,66-73H,1-3,12-29,54H2,(H,55,74)(H,56,75)(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,61,80)(H,62,81);4*1H
InChIKeyDWVCOYHIEFTDGW-UHFFFAOYSA-N
XLogP0.02
TPSA430.38 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.04
LogP ≤ 50.02
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride with MolForge

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Related Compounds

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CID 119392644
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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride?
The IUPAC name of 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride (CID 162333865) is 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride.
What is the SMILES notation for 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride?
The canonical SMILES for 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCCCCNC(=O)c1ccc(C(=O)NCCN2CCNC(=O)c3ccc(c(O)c3O)C(=O)NCCN3CCNC(=O)c4ccc(c(O)c4O)C(=O)NCCN(CCNC(=O)c4ccc(c(O)c4O)C(=O)NCC3)CC2)c(O)c1O.
What is the InChIKey of 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride?
The InChIKey is DWVCOYHIEFTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N12O16.4ClH/c54-12-2-1-3-13-55-46(74)30-4-5-31(39(67)38(30)66)50(78)59-17-24-64-25-18-60-51(79)35-9-6-32(40(68)43(35)71)47(75)56-14-21-63-22-15-57-48(76)33-7-10-36(44(72)41(33)69)52(80)61-19-26-65(29-28-64)27-20-62-53(81)37-11-8-34(42(70)45(37)73)49(77)58-16-23-63;;;;/h4-11,66-73H,1-3,12-29,54H2,(H,55,74)(H,56,75)(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,61,80)(H,62,81);4*1H.
What are the key properties of 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride?
1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride has a molecular weight of 1275.04 g/mol, XLogP of 0.02, 10 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-aminopentyl)-4-N-[2-(7,8,23,24,35,36-hexahydroxy-5,10,21,26,33,38-hexaoxo-1,4,11,14,17,20,27,32,39-nonazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6,8,22,24,34,36,42,44,46-nonaen-14-yl)ethyl]-2,3-dihydroxybenzene-1,4-dicarboxamide;tetrahydrochloride is sourced from PubChem (CID 162333865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).