5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C53H53N7O8 — CID 86340184

IUPAC5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2CCCNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc2ccccc21
InChIInChI=1S/C53H53N7O8/c1-2-59-43-12-6-5-10-32(43)28-45(59)50-57-42-27-34(52(65)58-24-8-11-35(54)31-58)15-21-44(42)60(50)25-9-23-55-48(63)13-4-3-7-22-56-51(64)33-14-18-38(41(26-33)53(66)67)49-39-19-16-36(61)29-46(39)68-47-30-37(62)17-20-40(47)49/h5-6,10,12,14-21,26-30,35,61H,2-4,7-9,11,13,22-25,31,54H2,1H3,(H,55,63)(H,56,64)(H,66,67)/t35-/m1/s1
InChIKeyLHECJJMUJOYYMB-PGUFJCEWSA-N
MW916.05 g/mol
LogP8.02
Rot. Bonds16

About 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 86340184) has the molecular formula C53H53N7O8 and a molecular weight of 916.05 g/mol. Its IUPAC name is 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID86340184
Molecular FormulaC53H53N7O8
Molecular Weight916.05 g/mol
Exact Mass915.40
IUPAC Name5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2CCCNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc2ccccc21
InChIInChI=1S/C53H53N7O8/c1-2-59-43-12-6-5-10-32(43)28-45(59)50-57-42-27-34(52(65)58-24-8-11-35(54)31-58)15-21-44(42)60(50)25-9-23-55-48(63)13-4-3-7-22-56-51(64)33-14-18-38(41(26-33)53(66)67)49-39-19-16-36(61)29-46(39)68-47-30-37(62)17-20-40(47)49/h5-6,10,12,14-21,26-30,35,61H,2-4,7-9,11,13,22-25,31,54H2,1H3,(H,55,63)(H,56,64)(H,66,67)/t35-/m1/s1
InChIKeyLHECJJMUJOYYMB-PGUFJCEWSA-N
XLogP8.02
TPSA215.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.05
LogP ≤ 58.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 86340184) is 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)ccc3n2CCCNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc2ccccc21.
What is the InChIKey of 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is LHECJJMUJOYYMB-PGUFJCEWSA-N. The full InChI is InChI=1S/C53H53N7O8/c1-2-59-43-12-6-5-10-32(43)28-45(59)50-57-42-27-34(52(65)58-24-8-11-35(54)31-58)15-21-44(42)60(50)25-9-23-55-48(63)13-4-3-7-22-56-51(64)33-14-18-38(41(26-33)53(66)67)49-39-19-16-36(61)29-46(39)68-47-30-37(62)17-20-40(47)49/h5-6,10,12,14-21,26-30,35,61H,2-4,7-9,11,13,22-25,31,54H2,1H3,(H,55,63)(H,56,64)(H,66,67)/t35-/m1/s1.
What are the key properties of 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 916.05 g/mol, XLogP of 8.02, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[3-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1-ethylindol-2-yl)benzimidazol-1-yl]propylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 86340184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).