(2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H30FNO5S — CID 118563060

IUPAC(2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NS(=O)(=O)Cc2cc(F)ccc2-3)cc1
InChIInChI=1S/C28H30FNO5S/c1-15-7-9-18(10-8-15)22-16(2)23-21-12-11-20(29)13-19(21)14-36(33,34)30-25(23)17(3)24(22)26(27(31)32)35-28(4,5)6/h7-13,26,30H,14H2,1-6H3,(H,31,32)/t26-/m0/s1
InChIKeyPMWBBFJZSPYGTO-SANMLTNESA-N
MW511.62 g/mol
LogP6.28
Rot. Bonds4

About (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563060) has the molecular formula C28H30FNO5S and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563060
Molecular FormulaC28H30FNO5S
Molecular Weight511.62 g/mol
Exact Mass511.18
IUPAC Name(2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NS(=O)(=O)Cc2cc(F)ccc2-3)cc1
InChIInChI=1S/C28H30FNO5S/c1-15-7-9-18(10-8-15)22-16(2)23-21-12-11-20(29)13-19(21)14-36(33,34)30-25(23)17(3)24(22)26(27(31)32)35-28(4,5)6/h7-13,26,30H,14H2,1-6H3,(H,31,32)/t26-/m0/s1
InChIKeyPMWBBFJZSPYGTO-SANMLTNESA-N
XLogP6.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563060) is (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NS(=O)(=O)Cc2cc(F)ccc2-3)cc1.
What is the InChIKey of (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PMWBBFJZSPYGTO-SANMLTNESA-N. The full InChI is InChI=1S/C28H30FNO5S/c1-15-7-9-18(10-8-15)22-16(2)23-21-12-11-20(29)13-19(21)14-36(33,34)30-25(23)17(3)24(22)26(27(31)32)35-28(4,5)6/h7-13,26,30H,14H2,1-6H3,(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 511.62 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).