5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C57H70ClF3N10O9 — CID 171638698

IUPAC5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1cc(C(=O)NCCOCCOCCOCCN(N)/C=C(\N)CCCCCOc2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C57H70ClF3N10O9/c1-38-13-15-43(33-44(38)55(73)74)80-56-67-49-34-46(58)52(35-50(49)68-56)79-24-6-4-5-9-40(62)36-70(63)23-26-77-28-30-78-29-27-76-25-20-65-54(72)39-14-16-48(53(31-39)75-3)64-19-8-10-42-32-45-47(66-41-17-21-69(2)22-18-41)11-7-12-51(45)71(42)37-57(59,60)61/h7,11-16,31-36,41,64,66H,4-6,9,17-30,37,62-63H2,1-3H3,(H,65,72)(H,67,68)(H,73,74)/b40-36-
InChIKeyBPPOPHGDYNGVOS-NJMFHTGSSA-N
MW1131.69 g/mol
LogP8.91
Rot. Bonds30

About 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171638698) has the molecular formula C57H70ClF3N10O9 and a molecular weight of 1131.69 g/mol. Its IUPAC name is 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID171638698
Molecular FormulaC57H70ClF3N10O9
Molecular Weight1131.69 g/mol
Exact Mass1130.50
IUPAC Name5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1cc(C(=O)NCCOCCOCCOCCN(N)/C=C(\N)CCCCCOc2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C57H70ClF3N10O9/c1-38-13-15-43(33-44(38)55(73)74)80-56-67-49-34-46(58)52(35-50(49)68-56)79-24-6-4-5-9-40(62)36-70(63)23-26-77-28-30-78-29-27-76-25-20-65-54(72)39-14-16-48(53(31-39)75-3)64-19-8-10-42-32-45-47(66-41-17-21-69(2)22-18-41)11-7-12-51(45)71(42)37-57(59,60)61/h7,11-16,31-36,41,64,66H,4-6,9,17-30,37,62-63H2,1-3H3,(H,65,72)(H,67,68)(H,73,74)/b40-36-
InChIKeyBPPOPHGDYNGVOS-NJMFHTGSSA-N
XLogP8.91
TPSA237.97 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.69
LogP ≤ 58.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid with MolForge

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Related Compounds

5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638075
5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638218
5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;ethane
CID 171638697
2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 171638849
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid
CID 171639301

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171638698) is 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is COc1cc(C(=O)NCCOCCOCCOCCN(N)/C=C(\N)CCCCCOc2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is BPPOPHGDYNGVOS-NJMFHTGSSA-N. The full InChI is InChI=1S/C57H70ClF3N10O9/c1-38-13-15-43(33-44(38)55(73)74)80-56-67-49-34-46(58)52(35-50(49)68-56)79-24-6-4-5-9-40(62)36-70(63)23-26-77-28-30-78-29-27-76-25-20-65-54(72)39-14-16-48(53(31-39)75-3)64-19-8-10-42-32-45-47(66-41-17-21-69(2)22-18-41)11-7-12-51(45)71(42)37-57(59,60)61/h7,11-16,31-36,41,64,66H,4-6,9,17-30,37,62-63H2,1-3H3,(H,65,72)(H,67,68)(H,73,74)/b40-36-.
What are the key properties of 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 1131.69 g/mol, XLogP of 8.91, 30 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171638698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).