tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C29H44N4O6S — CID 90950459

About tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 90950459) has the molecular formula C29H44N4O6S and a molecular weight of 576.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 90950459
• Molecular Formula: C29H44N4O6S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.30
• IUPAC Name: tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: COC(=O)NCCN1C(=O)C(C)(C)Sc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C29H44N4O6S/c1-18(2)33(20-11-10-13-31(17-20)27(37)39-28(4,5)6)24(34)21-16-22-23(15-19(21)3)40-29(7,8)25(35)32(22)14-12-30-26(36)38-9/h15-16,18,20H,10-14,17H2,1-9H3,(H,30,36)/t20-/m1/s1
• InChIKey: RHZRUOSDDKTEJG-HXUWFJFHSA-N
• XLogP: 4.82
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 90950459) is tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is COC(=O)NCCN1C(=O)C(C)(C)Sc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is RHZRUOSDDKTEJG-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H44N4O6S/c1-18(2)33(20-11-10-13-31(17-20)27(37)39-28(4,5)6)24(34)21-16-22-23(15-19(21)3)40-29(7,8)25(35)32(22)14-12-30-26(36)38-9/h15-16,18,20H,10-14,17H2,1-9H3,(H,30,36)/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 576.76 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 90950459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).