[(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C30H32N2O5S — CID 70054442

IUPAC[(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc(C2Sc3ccccc3N(CCN(C)CCC(=O)c3ccccc3)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C30H32N2O5S/c1-21(33)37-28-29(23-13-15-24(36-3)16-14-23)38-27-12-8-7-11-25(27)32(30(28)35)20-19-31(2)18-17-26(34)22-9-5-4-6-10-22/h4-16,28-29H,17-20H2,1-3H3/t28-,29?/m0/s1
InChIKeyMJCLOJVAJBPWHP-XLTVJXRZSA-N
MW532.66 g/mol
LogP5.01
Rot. Bonds10

About [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 70054442) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID70054442
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Name[(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc(C2Sc3ccccc3N(CCN(C)CCC(=O)c3ccccc3)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C30H32N2O5S/c1-21(33)37-28-29(23-13-15-24(36-3)16-14-23)38-27-12-8-7-11-25(27)32(30(28)35)20-19-31(2)18-17-26(34)22-9-5-4-6-10-22/h4-16,28-29H,17-20H2,1-3H3/t28-,29?/m0/s1
InChIKeyMJCLOJVAJBPWHP-XLTVJXRZSA-N
XLogP5.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 70054442) is [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc(C2Sc3ccccc3N(CCN(C)CCC(=O)c3ccccc3)C(=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is MJCLOJVAJBPWHP-XLTVJXRZSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-21(33)37-28-29(23-13-15-24(36-3)16-14-23)38-27-12-8-7-11-25(27)32(30(28)35)20-19-31(2)18-17-26(34)22-9-5-4-6-10-22/h4-16,28-29H,17-20H2,1-3H3/t28-,29?/m0/s1.
What are the key properties of [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 532.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 70054442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).