tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

C38H43N3O6S — CID 58005910

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)CN1C(=O)CSc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21
InChIInChI=1S/C38H43N3O6S/c1-5-46-35(43)23-40-32-21-29(16-17-33(32)48-24-34(40)42)41(28-14-15-28)36(44)31-22-39(37(45)47-38(2,3)4)19-18-30(31)27-13-9-12-26(20-27)25-10-7-6-8-11-25/h6-13,16-17,20-21,28,30-31H,5,14-15,18-19,22-24H2,1-4H3/t30-,31+/m1/s1
InChIKeyCRRUSKPDBGCXBA-JSOSNVBQSA-N
MW669.84 g/mol
LogP6.89
Rot. Bonds8

About tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 58005910) has the molecular formula C38H43N3O6S and a molecular weight of 669.84 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
PubChem CID58005910
Molecular FormulaC38H43N3O6S
Molecular Weight669.84 g/mol
Exact Mass669.29
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)CN1C(=O)CSc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21
InChIInChI=1S/C38H43N3O6S/c1-5-46-35(43)23-40-32-21-29(16-17-33(32)48-24-34(40)42)41(28-14-15-28)36(44)31-22-39(37(45)47-38(2,3)4)19-18-30(31)27-13-9-12-26(20-27)25-10-7-6-8-11-25/h6-13,16-17,20-21,28,30-31H,5,14-15,18-19,22-24H2,1-4H3/t30-,31+/m1/s1
InChIKeyCRRUSKPDBGCXBA-JSOSNVBQSA-N
XLogP6.89
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.84
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (CID 58005910) is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is CCOC(=O)CN1C(=O)CSc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The InChIKey is CRRUSKPDBGCXBA-JSOSNVBQSA-N. The full InChI is InChI=1S/C38H43N3O6S/c1-5-46-35(43)23-40-32-21-29(16-17-33(32)48-24-34(40)42)41(28-14-15-28)36(44)31-22-39(37(45)47-38(2,3)4)19-18-30(31)27-13-9-12-26(20-27)25-10-7-6-8-11-25/h6-13,16-17,20-21,28,30-31H,5,14-15,18-19,22-24H2,1-4H3/t30-,31+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 669.84 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(2-ethoxy-2-oxoethyl)-3-oxo-1,4-benzothiazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58005910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).