2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

C33H41ClN2O8S — CID 89265203

IUPAC2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=S)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C33H41ClN2O8S/c1-20(45)43-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(41-4)31(23)42-5)44-27(32(36)40)17-28(37)35-13-11-21(12-14-35)15-29(38)39/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,38,39)/t27-,30-/m1/s1
InChIKeyQFFNCOWCWGIEML-POURPWNDSA-N
MW661.22 g/mol
LogP5.67
Rot. Bonds11

About 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 89265203) has the molecular formula C33H41ClN2O8S and a molecular weight of 661.22 g/mol. Its IUPAC name is 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
PubChem CID89265203
Molecular FormulaC33H41ClN2O8S
Molecular Weight661.22 g/mol
Exact Mass660.23
IUPAC Name2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=S)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C33H41ClN2O8S/c1-20(45)43-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(41-4)31(23)42-5)44-27(32(36)40)17-28(37)35-13-11-21(12-14-35)15-29(38)39/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,38,39)/t27-,30-/m1/s1
InChIKeyQFFNCOWCWGIEML-POURPWNDSA-N
XLogP5.67
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.22
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid (CID 89265203) is 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=S)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is QFFNCOWCWGIEML-POURPWNDSA-N. The full InChI is InChI=1S/C33H41ClN2O8S/c1-20(45)43-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(41-4)31(23)42-5)44-27(32(36)40)17-28(37)35-13-11-21(12-14-35)15-29(38)39/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,38,39)/t27-,30-/m1/s1.
What are the key properties of 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 661.22 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 89265203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).