(2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid

C29H31N5O4S — CID 71023635

IUPAC(2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@H](CCCC(C)Cn4ccnc4)C(=O)O)c(=O)c4ccccc43)nsc2c1
InChIInChI=1S/C29H31N5O4S/c1-18(15-32-12-11-30-17-32)7-6-10-24(28(36)37)34-27(35)21-8-4-5-9-23(21)33(29(34)38)16-22-26-20(3)13-19(2)14-25(26)39-31-22/h4-5,8-9,11-14,17-18,24H,6-7,10,15-16H2,1-3H3,(H,36,37)/t18?,24-/m1/s1
InChIKeySLOYNAJCXGTTGO-VCUSLETLSA-N
MW545.67 g/mol
LogP4.77
Rot. Bonds10

About (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid

(2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid (PubChem CID 71023635) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid
PubChem CID71023635
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name(2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@H](CCCC(C)Cn4ccnc4)C(=O)O)c(=O)c4ccccc43)nsc2c1
InChIInChI=1S/C29H31N5O4S/c1-18(15-32-12-11-30-17-32)7-6-10-24(28(36)37)34-27(35)21-8-4-5-9-23(21)33(29(34)38)16-22-26-20(3)13-19(2)14-25(26)39-31-22/h4-5,8-9,11-14,17-18,24H,6-7,10,15-16H2,1-3H3,(H,36,37)/t18?,24-/m1/s1
InChIKeySLOYNAJCXGTTGO-VCUSLETLSA-N
XLogP4.77
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid?
The IUPAC name of (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid (CID 71023635) is (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid.
What is the SMILES notation for (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid?
The canonical SMILES for (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid is Cc1cc(C)c2c(Cn3c(=O)n([C@H](CCCC(C)Cn4ccnc4)C(=O)O)c(=O)c4ccccc43)nsc2c1.
What is the InChIKey of (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid?
The InChIKey is SLOYNAJCXGTTGO-VCUSLETLSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-18(15-32-12-11-30-17-32)7-6-10-24(28(36)37)34-27(35)21-8-4-5-9-23(21)33(29(34)38)16-22-26-20(3)13-19(2)14-25(26)39-31-22/h4-5,8-9,11-14,17-18,24H,6-7,10,15-16H2,1-3H3,(H,36,37)/t18?,24-/m1/s1.
What are the key properties of (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid?
(2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid has a molecular weight of 545.67 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-7-imidazol-1-yl-6-methylheptanoic acid is sourced from PubChem (CID 71023635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).