2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

C25H30N2O5S — CID 70512926

IUPAC2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCC(C)COC(=O)C(CCNC1CSc2ccccc2N(CC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C25H30N2O5S/c1-17(2)15-32-25(31)19(18-8-4-3-5-9-18)12-13-26-20-16-33-22-11-7-6-10-21(22)27(24(20)30)14-23(28)29/h3-11,17,19-20,26H,12-16H2,1-2H3,(H,28,29)
InChIKeyIGOQZZVJPMSTMK-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.54
Rot. Bonds10

About 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (PubChem CID 70512926) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
PubChem CID70512926
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
SMILESCC(C)COC(=O)C(CCNC1CSc2ccccc2N(CC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C25H30N2O5S/c1-17(2)15-32-25(31)19(18-8-4-3-5-9-18)12-13-26-20-16-33-22-11-7-6-10-21(22)27(24(20)30)14-23(28)29/h3-11,17,19-20,26H,12-16H2,1-2H3,(H,28,29)
InChIKeyIGOQZZVJPMSTMK-UHFFFAOYSA-N
XLogP3.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid (CID 70512926) is 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is CC(C)COC(=O)C(CCNC1CSc2ccccc2N(CC(=O)O)C1=O)c1ccccc1.
What is the InChIKey of 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
The InChIKey is IGOQZZVJPMSTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-17(2)15-32-25(31)19(18-8-4-3-5-9-18)12-13-26-20-16-33-22-11-7-6-10-21(22)27(24(20)30)14-23(28)29/h3-11,17,19-20,26H,12-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid?
2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid has a molecular weight of 470.59 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-methylpropoxy)-4-oxo-3-phenylbutyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid is sourced from PubChem (CID 70512926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).