tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate

C32H40N4O6S — CID 174987965

About tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 174987965) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 174987965
• Molecular Formula: C32H40N4O6S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.27
• IUPAC Name: tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)C1
• InChI: InChI=1S/C32H40N4O6S/c1-32(2,3)42-31(40)36-19-11-14-23(20-36)28(38)34-25(27(37)29-35-24-15-7-8-17-26(24)43-29)16-9-10-18-33-30(39)41-21-22-12-5-4-6-13-22/h4-8,12-13,15,17,23,25H,9-11,14,16,18-21H2,1-3H3,(H,33,39)(H,34,38)/t23-,25?/m1/s1
• InChIKey: HKPFQYLJHUXZHJ-XQZUBTRRSA-N
• XLogP: 5.71
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 174987965) is tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is HKPFQYLJHUXZHJ-XQZUBTRRSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-32(2,3)42-31(40)36-19-11-14-23(20-36)28(38)34-25(27(37)29-35-24-15-7-8-17-26(24)43-29)16-9-10-18-33-30(39)41-21-22-12-5-4-6-13-22/h4-8,12-13,15,17,23,25H,9-11,14,16,18-21H2,1-3H3,(H,33,39)(H,34,38)/t23-,25?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 608.76 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 174987965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).