3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

C26H32N4O4S — CID 118188921

IUPAC3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C26H32N4O4S/c1-3-29-18-24(27-28-29)13-12-22(16-26(31)32)21-11-10-19(2)23(15-21)17-30-14-6-8-20-7-4-5-9-25(20)35(30,33)34/h4-5,7,9-11,15,18,22H,3,6,8,12-14,16-17H2,1-2H3,(H,31,32)
InChIKeyFROVAICQVUYMQU-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.93
Rot. Bonds9

About 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid

3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (PubChem CID 118188921) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
PubChem CID118188921
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)nn1
InChIInChI=1S/C26H32N4O4S/c1-3-29-18-24(27-28-29)13-12-22(16-26(31)32)21-11-10-19(2)23(15-21)17-30-14-6-8-20-7-4-5-9-25(20)35(30,33)34/h4-5,7,9-11,15,18,22H,3,6,8,12-14,16-17H2,1-2H3,(H,31,32)
InChIKeyFROVAICQVUYMQU-UHFFFAOYSA-N
XLogP3.93
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The IUPAC name of 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid (CID 118188921) is 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The canonical SMILES for 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)nn1.
What is the InChIKey of 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
The InChIKey is FROVAICQVUYMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-29-18-24(27-28-29)13-12-22(16-26(31)32)21-11-10-19(2)23(15-21)17-30-14-6-8-20-7-4-5-9-25(20)35(30,33)34/h4-5,7,9-11,15,18,22H,3,6,8,12-14,16-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid?
3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid has a molecular weight of 496.63 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid is sourced from PubChem (CID 118188921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).