tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate

C29H41N3O5S — CID 166926312

IUPACtert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(C)C
InChIInChI=1S/C29H41N3O5S/c1-19(2)25-18-23(12-13-26(25)30-27(33)24-11-9-8-10-20(24)3)38(35,36)31-21(4)22-14-16-32(17-15-22)28(34)37-29(5,6)7/h8-13,18-19,21-22,31H,14-17H2,1-7H3,(H,30,33)/t21-/m1/s1
InChIKeyHQDFQESADODGGT-OAQYLSRUSA-N
MW543.73 g/mol
LogP5.68
Rot. Bonds7

About tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate (PubChem CID 166926312) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
PubChem CID166926312
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Nametert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(C)C
InChIInChI=1S/C29H41N3O5S/c1-19(2)25-18-23(12-13-26(25)30-27(33)24-11-9-8-10-20(24)3)38(35,36)31-21(4)22-14-16-32(17-15-22)28(34)37-29(5,6)7/h8-13,18-19,21-22,31H,14-17H2,1-7H3,(H,30,33)/t21-/m1/s1
InChIKeyHQDFQESADODGGT-OAQYLSRUSA-N
XLogP5.68
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate (CID 166926312) is tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C(C)C.
What is the InChIKey of tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is HQDFQESADODGGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-19(2)25-18-23(12-13-26(25)30-27(33)24-11-9-8-10-20(24)3)38(35,36)31-21(4)22-14-16-32(17-15-22)28(34)37-29(5,6)7/h8-13,18-19,21-22,31H,14-17H2,1-7H3,(H,30,33)/t21-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 543.73 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166926312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).