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

C55H62N14O4+2 — CID 129174630

IUPACN-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide
SMILESCc1ccc2[nH]c3c(C)c4cc[n+](Cc5cn(CCCNCC(=O)N(C)C(C)C(=O)N(CCCn6cc(C[n+]7ccc8c(C)c9[nH]c%10ccc(O)cc%10c9c(C)c8c7)nn6)CC(N)=O)nn5)cc4c(C)c3c2c1
InChIInChI=1S/C55H60N14O4/c1-32-10-12-47-43(22-32)51-33(2)45-29-65(20-14-41(45)35(4)53(51)58-47)25-38-27-68(62-60-38)18-8-16-57-24-50(72)64(7)37(6)55(73)67(31-49(56)71)17-9-19-69-28-39(61-63-69)26-66-21-15-42-36(5)54-52(34(3)46(42)30-66)44-23-40(70)11-13-48(44)59-54/h10-15,20-23,27-30,37,57H,8-9,16-19,24-26,31H2,1-7H3,(H3,56,70,71)/p+2
InChIKeyOTIWUILZVQEVEU-UHFFFAOYSA-P
MW983.19 g/mol
LogP5.60
Rot. Bonds18

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

N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide (PubChem CID 129174630) has the molecular formula C55H62N14O4+2 and a molecular weight of 983.19 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide
PubChem CID129174630
Molecular FormulaC55H62N14O4+2
Molecular Weight983.19 g/mol
Exact Mass982.51
IUPAC NameN-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide
SMILESCc1ccc2[nH]c3c(C)c4cc[n+](Cc5cn(CCCNCC(=O)N(C)C(C)C(=O)N(CCCn6cc(C[n+]7ccc8c(C)c9[nH]c%10ccc(O)cc%10c9c(C)c8c7)nn6)CC(N)=O)nn5)cc4c(C)c3c2c1
InChIInChI=1S/C55H60N14O4/c1-32-10-12-47-43(22-32)51-33(2)45-29-65(20-14-41(45)35(4)53(51)58-47)25-38-27-68(62-60-38)18-8-16-57-24-50(72)64(7)37(6)55(73)67(31-49(56)71)17-9-19-69-28-39(61-63-69)26-66-21-15-42-36(5)54-52(34(3)46(42)30-66)44-23-40(70)11-13-48(44)59-54/h10-15,20-23,27-30,37,57H,8-9,16-19,24-26,31H2,1-7H3,(H3,56,70,71)/p+2
InChIKeyOTIWUILZVQEVEU-UHFFFAOYSA-P
XLogP5.60
TPSA216.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.19
LogP ≤ 55.60
H-Bond Donors ≤ 55
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)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide (CID 129174630) is N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide is Cc1ccc2[nH]c3c(C)c4cc[n+](Cc5cn(CCCNCC(=O)N(C)C(C)C(=O)N(CCCn6cc(C[n+]7ccc8c(C)c9[nH]c%10ccc(O)cc%10c9c(C)c8c7)nn6)CC(N)=O)nn5)cc4c(C)c3c2c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide?
The InChIKey is OTIWUILZVQEVEU-UHFFFAOYSA-P. The full InChI is InChI=1S/C55H60N14O4/c1-32-10-12-47-43(22-32)51-33(2)45-29-65(20-14-41(45)35(4)53(51)58-47)25-38-27-68(62-60-38)18-8-16-57-24-50(72)64(7)37(6)55(73)67(31-49(56)71)17-9-19-69-28-39(61-63-69)26-66-21-15-42-36(5)54-52(34(3)46(42)30-66)44-23-40(70)11-13-48(44)59-54/h10-15,20-23,27-30,37,57H,8-9,16-19,24-26,31H2,1-7H3,(H3,56,70,71)/p+2.
What are the key properties of N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide?
N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide has a molecular weight of 983.19 g/mol, XLogP of 5.60, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-[3-[4-[(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propyl]-2-[methyl-[2-[3-[4-[(5,9,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl]triazol-1-yl]propylamino]acetyl]amino]propanamide is sourced from PubChem (CID 129174630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).