tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate

C31H42ClN2O6S+ — CID 70275654

About tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate

tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate (PubChem CID 70275654) has the molecular formula C31H42ClN2O6S+ and a molecular weight of 606.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate
• PubChem CID: 70275654
• Molecular Formula: C31H42ClN2O6S+
• Molecular Weight: 606.21 g/mol
• Exact Mass: 605.24
• IUPAC Name: tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate
• SMILES: COc1ccc([C@@H]2SCC(=O)[N+](CC(C)(C)C)(N[C@@H](CC(C)=O)C(=O)OC(C)(C)C)c3ccc(Cl)cc32)c(OC)c1
• InChI: InChI=1S/C31H42ClN2O6S/c1-19(35)14-24(29(37)40-31(5,6)7)33-34(18-30(2,3)4)25-13-10-20(32)15-23(25)28(41-17-27(34)36)22-12-11-21(38-8)16-26(22)39-9/h10-13,15-16,24,28,33H,14,17-18H2,1-9H3/q+1/t24-,28-,34?/m0/s1
• InChIKey: LRQYLCGYIXVJDE-NEKAELRVSA-N
• XLogP: 6.27
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.21
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate?

The IUPAC name of tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate (CID 70275654) is tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate is COc1ccc([C@@H]2SCC(=O)[N+](CC(C)(C)C)(N[C@@H](CC(C)=O)C(=O)OC(C)(C)C)c3ccc(Cl)cc32)c(OC)c1.

What is the InChIKey of tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate?

The InChIKey is LRQYLCGYIXVJDE-NEKAELRVSA-N. The full InChI is InChI=1S/C31H42ClN2O6S/c1-19(35)14-24(29(37)40-31(5,6)7)33-34(18-30(2,3)4)25-13-10-20(32)15-23(25)28(41-17-27(34)36)22-12-11-21(38-8)16-26(22)39-9/h10-13,15-16,24,28,33H,14,17-18H2,1-9H3/q+1/t24-,28-,34?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate?

tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate has a molecular weight of 606.21 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(5R)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzothiazepin-1-ium-1-yl]amino]-4-oxopentanoate is sourced from PubChem (CID 70275654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).