tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate

C32H41N5O6S — CID 134236023

IUPACtert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate
SMILESCc1ccc2nc(NC(=O)CN(C)C(=O)CN(C(=O)OCc3ccccc3)C3(C)CCN(C(=O)OC(C)(C)C)CC3)sc2c1
InChIInChI=1S/C32H41N5O6S/c1-22-12-13-24-25(18-22)44-28(33-24)34-26(38)19-35(6)27(39)20-37(30(41)42-21-23-10-8-7-9-11-23)32(5)14-16-36(17-15-32)29(40)43-31(2,3)4/h7-13,18H,14-17,19-21H2,1-6H3,(H,33,34,38)
InChIKeyDQMSWXFYGFZQRH-UHFFFAOYSA-N
MW623.78 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate (PubChem CID 134236023) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate
PubChem CID134236023
Molecular FormulaC32H41N5O6S
Molecular Weight623.78 g/mol
Exact Mass623.28
IUPAC Nametert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate
SMILESCc1ccc2nc(NC(=O)CN(C)C(=O)CN(C(=O)OCc3ccccc3)C3(C)CCN(C(=O)OC(C)(C)C)CC3)sc2c1
InChIInChI=1S/C32H41N5O6S/c1-22-12-13-24-25(18-22)44-28(33-24)34-26(38)19-35(6)27(39)20-37(30(41)42-21-23-10-8-7-9-11-23)32(5)14-16-36(17-15-32)29(40)43-31(2,3)4/h7-13,18H,14-17,19-21H2,1-6H3,(H,33,34,38)
InChIKeyDQMSWXFYGFZQRH-UHFFFAOYSA-N
XLogP5.43
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate (CID 134236023) is tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate is Cc1ccc2nc(NC(=O)CN(C)C(=O)CN(C(=O)OCc3ccccc3)C3(C)CCN(C(=O)OC(C)(C)C)CC3)sc2c1.
What is the InChIKey of tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is DQMSWXFYGFZQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6S/c1-22-12-13-24-25(18-22)44-28(33-24)34-26(38)19-35(6)27(39)20-37(30(41)42-21-23-10-8-7-9-11-23)32(5)14-16-36(17-15-32)29(40)43-31(2,3)4/h7-13,18H,14-17,19-21H2,1-6H3,(H,33,34,38).
What are the key properties of tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 623.78 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[[2-[methyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]-phenylmethoxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 134236023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).