tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C36H59N7O10 — CID 58865586

IUPACtert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cc(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C36H59N7O10/c1-33(2,3)50-29(44)37-22-13-23(38-30(45)51-34(4,5)6)19-41(18-22)26-15-27(17-28(16-26)43(48)49)42-20-24(39-31(46)52-35(7,8)9)14-25(21-42)40-32(47)53-36(10,11)12/h15-17,22-25H,13-14,18-21H2,1-12H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)
InChIKeyPBXPXSBCKQQZGI-UHFFFAOYSA-N
MW749.91 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865586) has the molecular formula C36H59N7O10 and a molecular weight of 749.91 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865586
Molecular FormulaC36H59N7O10
Molecular Weight749.91 g/mol
Exact Mass749.43
IUPAC Nametert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cc(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C36H59N7O10/c1-33(2,3)50-29(44)37-22-13-23(38-30(45)51-34(4,5)6)19-41(18-22)26-15-27(17-28(16-26)43(48)49)42-20-24(39-31(46)52-35(7,8)9)14-25(21-42)40-32(47)53-36(10,11)12/h15-17,22-25H,13-14,18-21H2,1-12H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)
InChIKeyPBXPXSBCKQQZGI-UHFFFAOYSA-N
XLogP5.59
TPSA202.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865216
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate
CID 158072796
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865586) is tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2cc(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is PBXPXSBCKQQZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N7O10/c1-33(2,3)50-29(44)37-22-13-23(38-30(45)51-34(4,5)6)19-41(18-22)26-15-27(17-28(16-26)43(48)49)42-20-24(39-31(46)52-35(7,8)9)14-25(21-42)40-32(47)53-36(10,11)12/h15-17,22-25H,13-14,18-21H2,1-12H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47).
What are the key properties of tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 749.91 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).