tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C29H38F2N4O4 — CID 54004494

IUPACtert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIInChI=1S/C29H38F2N4O4/c1-27(2,3)39-26(37)34-24-11-7-10-23(32-24)19-35-16-13-22(14-17-35)33-25(36)29(38,20-8-5-4-6-9-20)21-12-15-28(30,31)18-21/h4-11,21-22,38H,12-19H2,1-3H3,(H,33,36)(H,32,34,37)/t21-,29+/m1/s1
InChIKeyKNWPJBSPIHDARE-PBBNMVCDSA-N
MW544.64 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 54004494) has the molecular formula C29H38F2N4O4 and a molecular weight of 544.64 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
PubChem CID54004494
Molecular FormulaC29H38F2N4O4
Molecular Weight544.64 g/mol
Exact Mass544.29
IUPAC Nametert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIInChI=1S/C29H38F2N4O4/c1-27(2,3)39-26(37)34-24-11-7-10-23(32-24)19-35-16-13-22(14-17-35)33-25(36)29(38,20-8-5-4-6-9-20)21-12-15-28(30,31)18-21/h4-11,21-22,38H,12-19H2,1-3H3,(H,33,36)(H,32,34,37)/t21-,29+/m1/s1
InChIKeyKNWPJBSPIHDARE-PBBNMVCDSA-N
XLogP4.83
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 54004494) is tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1.
What is the InChIKey of tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is KNWPJBSPIHDARE-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H38F2N4O4/c1-27(2,3)39-26(37)34-24-11-7-10-23(32-24)19-35-16-13-22(14-17-35)33-25(36)29(38,20-8-5-4-6-9-20)21-12-15-28(30,31)18-21/h4-11,21-22,38H,12-19H2,1-3H3,(H,33,36)(H,32,34,37)/t21-,29+/m1/s1.
What are the key properties of tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 544.64 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[4-[[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 54004494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).