5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid

C52H58N8O9 — CID 164889967

IUPAC5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid
SMILESNCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CCC[C@](Cc3ccccc3)(C2)C(=O)N[C@@H](Cc2ccc(-c3ccc4[nH]c(C(=O)O)cc4c3)cc2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C52H58N8O9/c53-21-25-69-26-23-55-48(64)42-19-22-54-45(61)17-18-47(63)60-24-6-20-52(33-60,31-35-7-2-1-3-8-35)51(68)59-43(49(65)56-32-39-10-5-4-9-37(39)30-46(62)58-42)27-34-11-13-36(14-12-34)38-15-16-41-40(28-38)29-44(57-41)50(66)67/h1-5,7-18,28-29,42-43,57H,6,19-27,30-33,53H2,(H,54,61)(H,55,64)(H,56,65)(H,58,62)(H,59,68)(H,66,67)/b18-17-/t42-,43-,52-/m0/s1
InChIKeyBTIJUXOJOOEHGV-PXZVAWKHSA-N
MW939.08 g/mol
LogP2.92
Rot. Bonds12

About 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid

5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid (PubChem CID 164889967) has the molecular formula C52H58N8O9 and a molecular weight of 939.08 g/mol. Its IUPAC name is 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid
PubChem CID164889967
Molecular FormulaC52H58N8O9
Molecular Weight939.08 g/mol
Exact Mass938.43
IUPAC Name5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid
SMILESNCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CCC[C@](Cc3ccccc3)(C2)C(=O)N[C@@H](Cc2ccc(-c3ccc4[nH]c(C(=O)O)cc4c3)cc2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C52H58N8O9/c53-21-25-69-26-23-55-48(64)42-19-22-54-45(61)17-18-47(63)60-24-6-20-52(33-60,31-35-7-2-1-3-8-35)51(68)59-43(49(65)56-32-39-10-5-4-9-37(39)30-46(62)58-42)27-34-11-13-36(14-12-34)38-15-16-41-40(28-38)29-44(57-41)50(66)67/h1-5,7-18,28-29,42-43,57H,6,19-27,30-33,53H2,(H,54,61)(H,55,64)(H,56,65)(H,58,62)(H,59,68)(H,66,67)/b18-17-/t42-,43-,52-/m0/s1
InChIKeyBTIJUXOJOOEHGV-PXZVAWKHSA-N
XLogP2.92
TPSA254.15 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.08
LogP ≤ 52.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid (CID 164889967) is 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid is NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C\C(=O)N2CCC[C@](Cc3ccccc3)(C2)C(=O)N[C@@H](Cc2ccc(-c3ccc4[nH]c(C(=O)O)cc4c3)cc2)C(=O)NCc2ccccc2CC(=O)N1.
What is the InChIKey of 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is BTIJUXOJOOEHGV-PXZVAWKHSA-N. The full InChI is InChI=1S/C52H58N8O9/c53-21-25-69-26-23-55-48(64)42-19-22-54-45(61)17-18-47(63)60-24-6-20-52(33-60,31-35-7-2-1-3-8-35)51(68)59-43(49(65)56-32-39-10-5-4-9-37(39)30-46(62)58-42)27-34-11-13-36(14-12-34)38-15-16-41-40(28-38)29-44(57-41)50(66)67/h1-5,7-18,28-29,42-43,57H,6,19-27,30-33,53H2,(H,54,61)(H,55,64)(H,56,65)(H,58,62)(H,59,68)(H,66,67)/b18-17-/t42-,43-,52-/m0/s1.
What are the key properties of 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid?
5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 939.08 g/mol, XLogP of 2.92, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1S,4S,17S,22E)-17-[2-(2-aminoethoxy)ethylcarbamoyl]-1-benzyl-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[23.3.1.08,13]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 164889967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).