tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate

C34H39N5O3 — CID 164543116

IUPACtert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cccc(-c4ccccc4)c3)c2)cn1
InChIInChI=1S/C34H39N5O3/c1-24-20-39(23-35-24)31-17-25(21-38-15-9-14-29(22-38)37-33(41)42-34(2,3)4)16-30(19-31)36-32(40)28-13-8-12-27(18-28)26-10-6-5-7-11-26/h5-8,10-13,16-20,23,29H,9,14-15,21-22H2,1-4H3,(H,36,40)(H,37,41)/t29-/m0/s1
InChIKeyAOUURGLRFGGZMM-LJAQVGFWSA-N
MW565.72 g/mol
LogP6.59
Rot. Bonds7

About tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543116) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID164543116
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Nametert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cccc(-c4ccccc4)c3)c2)cn1
InChIInChI=1S/C34H39N5O3/c1-24-20-39(23-35-24)31-17-25(21-38-15-9-14-29(22-38)37-33(41)42-34(2,3)4)16-30(19-31)36-32(40)28-13-8-12-27(18-28)26-10-6-5-7-11-26/h5-8,10-13,16-20,23,29H,9,14-15,21-22H2,1-4H3,(H,36,40)(H,37,41)/t29-/m0/s1
InChIKeyAOUURGLRFGGZMM-LJAQVGFWSA-N
XLogP6.59
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 160666814
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543580
tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 171433744
tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 164543648
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;methane
CID 163754214
tert-butyl N-[(3S)-1-[[3-(2-iminobut-3-enoylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 164543603
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543541
N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide
CID 164543112
N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide
CID 164543599
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-6-phenylpyridine-3-carboxamide
CID 164543526
[(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid
CID 174225747
tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 164543540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate (CID 164543116) is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate is Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cccc(-c4ccccc4)c3)c2)cn1.
What is the InChIKey of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is AOUURGLRFGGZMM-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-24-20-39(23-35-24)31-17-25(21-38-15-9-14-29(22-38)37-33(41)42-34(2,3)4)16-30(19-31)36-32(40)28-13-8-12-27(18-28)26-10-6-5-7-11-26/h5-8,10-13,16-20,23,29H,9,14-15,21-22H2,1-4H3,(H,36,40)(H,37,41)/t29-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 565.72 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).