tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C39H55FN4O7 — CID 89412861

IUPACtert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2cccc(OCCF)c2)c1
InChIInChI=1S/C39H55FN4O7/c1-38(2,3)50-35(46)23-33(31-21-30(24-41-25-31)28-9-7-11-32(22-28)49-20-16-40)42-36(47)29-10-8-17-44(26-29)34(45)13-12-27-14-18-43(19-15-27)37(48)51-39(4,5)6/h7,9,11,21-22,24-25,27,29,33H,8,10,12-20,23,26H2,1-6H3,(H,42,47)/t29-,33+/m1/s1
InChIKeyKMJWJWJVWDLEQP-CPBHLAHYSA-N
MW710.89 g/mol
LogP6.65
Rot. Bonds12

About tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 89412861) has the molecular formula C39H55FN4O7 and a molecular weight of 710.89 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID89412861
Molecular FormulaC39H55FN4O7
Molecular Weight710.89 g/mol
Exact Mass710.41
IUPAC Nametert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2cccc(OCCF)c2)c1
InChIInChI=1S/C39H55FN4O7/c1-38(2,3)50-35(46)23-33(31-21-30(24-41-25-31)28-9-7-11-32(22-28)49-20-16-40)42-36(47)29-10-8-17-44(26-29)34(45)13-12-27-14-18-43(19-15-27)37(48)51-39(4,5)6/h7,9,11,21-22,24-25,27,29,33H,8,10,12-20,23,26H2,1-6H3,(H,42,47)/t29-,33+/m1/s1
InChIKeyKMJWJWJVWDLEQP-CPBHLAHYSA-N
XLogP6.65
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 89412861) is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2cccc(OCCF)c2)c1.
What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is KMJWJWJVWDLEQP-CPBHLAHYSA-N. The full InChI is InChI=1S/C39H55FN4O7/c1-38(2,3)50-35(46)23-33(31-21-30(24-41-25-31)28-9-7-11-32(22-28)49-20-16-40)42-36(47)29-10-8-17-44(26-29)34(45)13-12-27-14-18-43(19-15-27)37(48)51-39(4,5)6/h7,9,11,21-22,24-25,27,29,33H,8,10,12-20,23,26H2,1-6H3,(H,42,47)/t29-,33+/m1/s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 710.89 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 89412861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).