benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H34N4O3 — CID 55971732

IUPACbenzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC1CCN(c2ccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cn2)CC1
InChIInChI=1S/C29H34N4O3/c1-22-14-16-33(17-15-22)27-13-12-25(19-30-27)20-31-28(34)26(18-23-8-4-2-5-9-23)32-29(35)36-21-24-10-6-3-7-11-24/h2-13,19,22,26H,14-18,20-21H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
InChIKeyMTJCOACBFVXZNC-SANMLTNESA-N
MW486.62 g/mol
LogP4.47
Rot. Bonds9

About benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 55971732) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID55971732
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Namebenzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC1CCN(c2ccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cn2)CC1
InChIInChI=1S/C29H34N4O3/c1-22-14-16-33(17-15-22)27-13-12-25(19-30-27)20-31-28(34)26(18-23-8-4-2-5-9-23)32-29(35)36-21-24-10-6-3-7-11-24/h2-13,19,22,26H,14-18,20-21H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
InChIKeyMTJCOACBFVXZNC-SANMLTNESA-N
XLogP4.47
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
methyl (4R)-5-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 124883309
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-phenylethyl)urea
CID 55739819
2-phenylmethoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 55745613
2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpropanamide;trihydrochloride
CID 119901240
benzyl N-[2-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122336159
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
2-(3-fluorophenoxy)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
CID 86995978
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
(2S)-2-amino-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119839457

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 55971732) is benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC1CCN(c2ccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cn2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is MTJCOACBFVXZNC-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N4O3/c1-22-14-16-33(17-15-22)27-13-12-25(19-30-27)20-31-28(34)26(18-23-8-4-2-5-9-23)32-29(35)36-21-24-10-6-3-7-11-24/h2-13,19,22,26H,14-18,20-21H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 486.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 55971732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).