tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate

C28H34N2O4 — CID 54033147

IUPACtert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate
SMILESCc1cc(C(O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)cnc1Cc1ccccc1
InChIInChI=1S/C28H34N2O4/c1-20-15-23(17-29-24(20)16-21-11-7-5-8-12-21)26(31)25(30-27(32)34-28(2,3)4)19-33-18-22-13-9-6-10-14-22/h5-15,17,25-26,31H,16,18-19H2,1-4H3,(H,30,32)
InChIKeyNXWZCWHBMRHSKS-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.12
Rot. Bonds9

About tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 54033147) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID54033147
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nametert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate
SMILESCc1cc(C(O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)cnc1Cc1ccccc1
InChIInChI=1S/C28H34N2O4/c1-20-15-23(17-29-24(20)16-21-11-7-5-8-12-21)26(31)25(30-27(32)34-28(2,3)4)19-33-18-22-13-9-6-10-14-22/h5-15,17,25-26,31H,16,18-19H2,1-4H3,(H,30,32)
InChIKeyNXWZCWHBMRHSKS-UHFFFAOYSA-N
XLogP5.12
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2S)-5-methyl-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165471088
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate
CID 101457063
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate (CID 54033147) is tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate is Cc1cc(C(O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)cnc1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is NXWZCWHBMRHSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-20-15-23(17-29-24(20)16-21-11-7-5-8-12-21)26(31)25(30-27(32)34-28(2,3)4)19-33-18-22-13-9-6-10-14-22/h5-15,17,25-26,31H,16,18-19H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 54033147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).