3-pyrrolidin-1-ylpropyl 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)propanoate

C35H46N6O4S — CID 118170195

IUPAC3-pyrrolidin-1-ylpropyl 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)propanoate
SMILESCc1ccc(C(CC(=O)OCCCN2CCCC2)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(O)O
InChIInChI=1S/C35H46N6O4S/c1-25-12-13-27(22-28(25)24-41-20-19-38(3)31-10-5-6-11-33(31)46(41,43)44)30(23-34(42)45-21-9-18-40-16-7-8-17-40)29-14-15-32-35(26(29)2)36-37-39(32)4/h5-6,10-15,22,30,43-44H,7-9,16-21,23-24H2,1-4H3
InChIKeyRZNAATITXDKZBR-UHFFFAOYSA-N
MW646.86 g/mol
LogP6.11
Rot. Bonds10

About 3-pyrrolidin-1-ylpropyl 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)propanoate

3-pyrrolidin-1-ylpropyl 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)propanoate (PubChem CID 118170195) has the molecular formula C35H46N6O4S and a molecular weight of 646.86 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 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)propanoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 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)propanoate
PubChem CID118170195
Molecular FormulaC35H46N6O4S
Molecular Weight646.86 g/mol
Exact Mass646.33
IUPAC Name3-pyrrolidin-1-ylpropyl 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)propanoate
SMILESCc1ccc(C(CC(=O)OCCCN2CCCC2)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(O)O
InChIInChI=1S/C35H46N6O4S/c1-25-12-13-27(22-28(25)24-41-20-19-38(3)31-10-5-6-11-33(31)46(41,43)44)30(23-34(42)45-21-9-18-40-16-7-8-17-40)29-14-15-32-35(26(29)2)36-37-39(32)4/h5-6,10-15,22,30,43-44H,7-9,16-21,23-24H2,1-4H3
InChIKeyRZNAATITXDKZBR-UHFFFAOYSA-N
XLogP6.11
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl 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)propanoate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 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)propanoate (CID 118170195) is 3-pyrrolidin-1-ylpropyl 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)propanoate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 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)propanoate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 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)propanoate is Cc1ccc(C(CC(=O)OCCCN2CCCC2)c2ccc3c(nnn3C)c2C)cc1CN1CCN(C)c2ccccc2S1(O)O.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 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)propanoate?
The InChIKey is RZNAATITXDKZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4S/c1-25-12-13-27(22-28(25)24-41-20-19-38(3)31-10-5-6-11-33(31)46(41,43)44)30(23-34(42)45-21-9-18-40-16-7-8-17-40)29-14-15-32-35(26(29)2)36-37-39(32)4/h5-6,10-15,22,30,43-44H,7-9,16-21,23-24H2,1-4H3.
What are the key properties of 3-pyrrolidin-1-ylpropyl 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)propanoate?
3-pyrrolidin-1-ylpropyl 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)propanoate has a molecular weight of 646.86 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 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)propanoate is sourced from PubChem (CID 118170195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).