N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide

C55H61N13O5+2 — CID 118477788

IUPACN-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide
SMILESCc1c2cc[n+](Cc3cnn(CCCNCC(=O)N(C)C(C)C(=O)N(CCCn4cc(C[n+]5ccc6c(C)c7[nH]c8ccc(O)cc8c7c(C)c6c5)nn4)CC(N)=O)c3)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C55H59N13O5/c1-32-45-29-64(19-13-41(45)34(3)53-51(32)43-21-39(69)9-11-47(43)59-53)25-37-23-58-67(26-37)17-7-15-57-24-50(72)63(6)36(5)55(73)66(31-49(56)71)16-8-18-68-28-38(61-62-68)27-65-20-14-42-35(4)54-52(33(2)46(42)30-65)44-22-40(70)10-12-48(44)60-54/h9-14,19-23,26,28-30,36,57H,7-8,15-18,24-25,27,31H2,1-6H3,(H4,56,69,70,71)/p+2
InChIKeyRORSPUBWQZNPPZ-UHFFFAOYSA-P
MW984.18 g/mol
LogP5.60
Rot. Bonds18

About N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide

N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide (PubChem CID 118477788) has the molecular formula C55H61N13O5+2 and a molecular weight of 984.18 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide
PubChem CID118477788
Molecular FormulaC55H61N13O5+2
Molecular Weight984.18 g/mol
Exact Mass983.49
IUPAC NameN-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide
SMILESCc1c2cc[n+](Cc3cnn(CCCNCC(=O)N(C)C(C)C(=O)N(CCCn4cc(C[n+]5ccc6c(C)c7[nH]c8ccc(O)cc8c7c(C)c6c5)nn4)CC(N)=O)c3)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C55H59N13O5/c1-32-45-29-64(19-13-41(45)34(3)53-51(32)43-21-39(69)9-11-47(43)59-53)25-37-23-58-67(26-37)17-7-15-57-24-50(72)63(6)36(5)55(73)66(31-49(56)71)16-8-18-68-28-38(61-62-68)27-65-20-14-42-35(4)54-52(33(2)46(42)30-65)44-22-40(70)10-12-48(44)60-54/h9-14,19-23,26,28-30,36,57H,7-8,15-18,24-25,27,31H2,1-6H3,(H4,56,69,70,71)/p+2
InChIKeyRORSPUBWQZNPPZ-UHFFFAOYSA-P
XLogP5.60
TPSA224.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500984.18
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide (CID 118477788) is N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide is Cc1c2cc[n+](Cc3cnn(CCCNCC(=O)N(C)C(C)C(=O)N(CCCn4cc(C[n+]5ccc6c(C)c7[nH]c8ccc(O)cc8c7c(C)c6c5)nn4)CC(N)=O)c3)cc2c(C)c2c1[nH]c1ccc(O)cc12.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide?
The InChIKey is RORSPUBWQZNPPZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C55H59N13O5/c1-32-45-29-64(19-13-41(45)34(3)53-51(32)43-21-39(69)9-11-47(43)59-53)25-37-23-58-67(26-37)17-7-15-57-24-50(72)63(6)36(5)55(73)66(31-49(56)71)16-8-18-68-28-38(61-62-68)27-65-20-14-42-35(4)54-52(33(2)46(42)30-65)44-22-40(70)10-12-48(44)60-54/h9-14,19-23,26,28-30,36,57H,7-8,15-18,24-25,27,31H2,1-6H3,(H4,56,69,70,71)/p+2.
What are the key properties of N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide?
N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide has a molecular weight of 984.18 g/mol, XLogP of 5.60, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-[[2-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]pyrazol-1-yl]propylamino]acetyl]-methylamino]-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]propanamide is sourced from PubChem (CID 118477788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).