propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate

C35H46N6O4S — CID 137371188

IUPACpropyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate
SMILESCCCOC(=O)CC(c1ccc(C)c(CN2CCN(C)c3ccccc3S2(O)O)c1)(c1ccc2c(nnn2C)c1C)N1CCCC1
InChIInChI=1S/C35H46N6O4S/c1-6-21-45-33(42)23-35(40-17-9-10-18-40,29-15-16-31-34(26(29)3)36-37-39(31)5)28-14-13-25(2)27(22-28)24-41-20-19-38(4)30-11-7-8-12-32(30)46(41,43)44/h7-8,11-16,22,43-44H,6,9-10,17-21,23-24H2,1-5H3
InChIKeyHQJIFCJHJCROIK-UHFFFAOYSA-N
MW646.86 g/mol
LogP6.24
Rot. Bonds9

About propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate

propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate (PubChem CID 137371188) has the molecular formula C35H46N6O4S and a molecular weight of 646.86 g/mol. Its IUPAC name is propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namepropyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate
PubChem CID137371188
Molecular FormulaC35H46N6O4S
Molecular Weight646.86 g/mol
Exact Mass646.33
IUPAC Namepropyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate
SMILESCCCOC(=O)CC(c1ccc(C)c(CN2CCN(C)c3ccccc3S2(O)O)c1)(c1ccc2c(nnn2C)c1C)N1CCCC1
InChIInChI=1S/C35H46N6O4S/c1-6-21-45-33(42)23-35(40-17-9-10-18-40,29-15-16-31-34(26(29)3)36-37-39(31)5)28-14-13-25(2)27(22-28)24-41-20-19-38(4)30-11-7-8-12-32(30)46(41,43)44/h7-8,11-16,22,43-44H,6,9-10,17-21,23-24H2,1-5H3
InChIKeyHQJIFCJHJCROIK-UHFFFAOYSA-N
XLogP6.24
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate (CID 137371188) is propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate is CCCOC(=O)CC(c1ccc(C)c(CN2CCN(C)c3ccccc3S2(O)O)c1)(c1ccc2c(nnn2C)c1C)N1CCCC1.
What is the InChIKey of propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate?
The InChIKey is HQJIFCJHJCROIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4S/c1-6-21-45-33(42)23-35(40-17-9-10-18-40,29-15-16-31-34(26(29)3)36-37-39(31)5)28-14-13-25(2)27(22-28)24-41-20-19-38(4)30-11-7-8-12-32(30)46(41,43)44/h7-8,11-16,22,43-44H,6,9-10,17-21,23-24H2,1-5H3.
What are the key properties of propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate?
propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate has a molecular weight of 646.86 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 137371188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).