tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate

C40H52N4O7 — CID 69029739

IUPACtert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C2CCN(C(=O)c3cccc(N(Cc4cccnc4)C(=O)OC(C)(C)C)c3)CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H52N4O7/c1-38(2,3)49-35(46)43(27-29-14-12-20-41-25-29)33-17-11-16-32(24-33)34(45)42-21-18-30(19-22-42)31-15-10-13-28(23-31)26-44(36(47)50-39(4,5)6)37(48)51-40(7,8)9/h10-17,20,23-25,30H,18-19,21-22,26-27H2,1-9H3
InChIKeyQDGXMBHLUYAOOE-UHFFFAOYSA-N
MW700.88 g/mol
LogP8.72
Rot. Bonds7

About tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 69029739) has the molecular formula C40H52N4O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID69029739
Molecular FormulaC40H52N4O7
Molecular Weight700.88 g/mol
Exact Mass700.38
IUPAC Nametert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C2CCN(C(=O)c3cccc(N(Cc4cccnc4)C(=O)OC(C)(C)C)c3)CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H52N4O7/c1-38(2,3)49-35(46)43(27-29-14-12-20-41-25-29)33-17-11-16-32(24-33)34(45)42-21-18-30(19-22-42)31-15-10-13-28(23-31)26-44(36(47)50-39(4,5)6)37(48)51-40(7,8)9/h10-17,20,23-25,30H,18-19,21-22,26-27H2,1-9H3
InChIKeyQDGXMBHLUYAOOE-UHFFFAOYSA-N
XLogP8.72
TPSA118.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate
CID 69028797
tert-butyl N-[[3-[1-[3-[2-(4-hydroxyphenyl)ethynyl]benzoyl]piperidin-4-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265903
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 69028913
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
[3-(dimethylamino)phenyl]-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 166618457
tert-butyl N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-pyridin-3-ylcarbamate
CID 165153021
methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
CID 90274499
[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
CID 71005450
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
[3-(aminomethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 154911472
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate (CID 69029739) is tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccc(C2CCN(C(=O)c3cccc(N(Cc4cccnc4)C(=O)OC(C)(C)C)c3)CC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is QDGXMBHLUYAOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O7/c1-38(2,3)49-35(46)43(27-29-14-12-20-41-25-29)33-17-11-16-32(24-33)34(45)42-21-18-30(19-22-42)31-15-10-13-28(23-31)26-44(36(47)50-39(4,5)6)37(48)51-40(7,8)9/h10-17,20,23-25,30H,18-19,21-22,26-27H2,1-9H3.
What are the key properties of tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 700.88 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 69029739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).