3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid

C55H52N6O7 — CID 87578588

IUPAC3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)c(C)c1Cc1cccc(C(C(=O)Cc2ccccc2)C(N)C(CN)(Nc2ccc3cnccc3c2)C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C47H44N6O4.C8H8O3/c1-29-11-16-40(45(55)56)30(2)41(29)22-32-9-6-10-35(21-32)43(42(54)23-31-7-4-3-5-8-31)44(49)47(28-48,53-39-15-13-37-27-51-20-18-34(37)25-39)46(57)52-38-14-12-36-26-50-19-17-33(36)24-38;1-11-7-4-2-6(3-5-7)8(9)10/h3-21,24-27,43-44,53H,22-23,28,48-49H2,1-2H3,(H,52,57)(H,55,56);2-5H,1H3,(H,9,10)
InChIKeyLUCRWXVXWOUDTI-UHFFFAOYSA-N
MW909.06 g/mol
LogP8.75
Rot. Bonds16

About 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid

3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid (PubChem CID 87578588) has the molecular formula C55H52N6O7 and a molecular weight of 909.06 g/mol. Its IUPAC name is 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid
PubChem CID87578588
Molecular FormulaC55H52N6O7
Molecular Weight909.06 g/mol
Exact Mass908.39
IUPAC Name3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)c(C)c1Cc1cccc(C(C(=O)Cc2ccccc2)C(N)C(CN)(Nc2ccc3cnccc3c2)C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C47H44N6O4.C8H8O3/c1-29-11-16-40(45(55)56)30(2)41(29)22-32-9-6-10-35(21-32)43(42(54)23-31-7-4-3-5-8-31)44(49)47(28-48,53-39-15-13-37-27-51-20-18-34(37)25-39)46(57)52-38-14-12-36-26-50-19-17-33(36)24-38;1-11-7-4-2-6(3-5-7)8(9)10/h3-21,24-27,43-44,53H,22-23,28,48-49H2,1-2H3,(H,52,57)(H,55,56);2-5H,1H3,(H,9,10)
InChIKeyLUCRWXVXWOUDTI-UHFFFAOYSA-N
XLogP8.75
TPSA219.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.06
LogP ≤ 58.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid?
The IUPAC name of 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid (CID 87578588) is 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid.
What is the SMILES notation for 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid?
The canonical SMILES for 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)c(C)c1Cc1cccc(C(C(=O)Cc2ccccc2)C(N)C(CN)(Nc2ccc3cnccc3c2)C(=O)Nc2ccc3cnccc3c2)c1.
What is the InChIKey of 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid?
The InChIKey is LUCRWXVXWOUDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N6O4.C8H8O3/c1-29-11-16-40(45(55)56)30(2)41(29)22-32-9-6-10-35(21-32)43(42(54)23-31-7-4-3-5-8-31)44(49)47(28-48,53-39-15-13-37-27-51-20-18-34(37)25-39)46(57)52-38-14-12-36-26-50-19-17-33(36)24-38;1-11-7-4-2-6(3-5-7)8(9)10/h3-21,24-27,43-44,53H,22-23,28,48-49H2,1-2H3,(H,52,57)(H,55,56);2-5H,1H3,(H,9,10).
What are the key properties of 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid?
3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid has a molecular weight of 909.06 g/mol, XLogP of 8.75, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;4-methoxybenzoic acid is sourced from PubChem (CID 87578588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).