tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate

C36H52N4O6S — CID 5276407

IUPACtert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C36H52N4O6S/c1-6-40(33(41)26-27-12-14-31(15-13-27)47(5,44)45)30-18-21-38(22-19-30)23-20-32(28-10-8-7-9-11-28)37-34(42)29-16-24-39(25-17-29)35(43)46-36(2,3)4/h7-15,29-30,32H,6,16-26H2,1-5H3,(H,37,42)/t32-/m0/s1
InChIKeyMSRAYAKEPVMNCO-YTTGMZPUSA-N
MW668.90 g/mol
LogP4.84
Rot. Bonds11

About tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 5276407) has the molecular formula C36H52N4O6S and a molecular weight of 668.90 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate
PubChem CID5276407
Molecular FormulaC36H52N4O6S
Molecular Weight668.90 g/mol
Exact Mass668.36
IUPAC Nametert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C36H52N4O6S/c1-6-40(33(41)26-27-12-14-31(15-13-27)47(5,44)45)30-18-21-38(22-19-30)23-20-32(28-10-8-7-9-11-28)37-34(42)29-16-24-39(25-17-29)35(43)46-36(2,3)4/h7-15,29-30,32H,6,16-26H2,1-5H3,(H,37,42)/t32-/m0/s1
InChIKeyMSRAYAKEPVMNCO-YTTGMZPUSA-N
XLogP4.84
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate (CID 5276407) is tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is MSRAYAKEPVMNCO-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H52N4O6S/c1-6-40(33(41)26-27-12-14-31(15-13-27)47(5,44)45)30-18-21-38(22-19-30)23-20-32(28-10-8-7-9-11-28)37-34(42)29-16-24-39(25-17-29)35(43)46-36(2,3)4/h7-15,29-30,32H,6,16-26H2,1-5H3,(H,37,42)/t32-/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 668.90 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 5276407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).