tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate

C23H35N5O3 — CID 166454344

IUPACtert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate
SMILESCC(CCCCNC(=O)OC(C)(C)C)n1c(N)nc2cccc(C3CCCNC3=O)c21
InChIInChI=1S/C23H35N5O3/c1-15(9-5-6-13-26-22(30)31-23(2,3)4)28-19-16(17-11-8-14-25-20(17)29)10-7-12-18(19)27-21(28)24/h7,10,12,15,17H,5-6,8-9,11,13-14H2,1-4H3,(H2,24,27)(H,25,29)(H,26,30)
InChIKeyKTQPZLJCMQMSNE-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate

tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate (PubChem CID 166454344) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate
PubChem CID166454344
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Nametert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate
SMILESCC(CCCCNC(=O)OC(C)(C)C)n1c(N)nc2cccc(C3CCCNC3=O)c21
InChIInChI=1S/C23H35N5O3/c1-15(9-5-6-13-26-22(30)31-23(2,3)4)28-19-16(17-11-8-14-25-20(17)29)10-7-12-18(19)27-21(28)24/h7,10,12,15,17H,5-6,8-9,11,13-14H2,1-4H3,(H2,24,27)(H,25,29)(H,26,30)
InChIKeyKTQPZLJCMQMSNE-UHFFFAOYSA-N
XLogP3.87
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
CID 166454293
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
CID 166454492
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 166454238
methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
tert-butyl 3-[[7-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454510
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]-4-methylpentyl]carbamate
CID 166454230
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate
CID 166454449
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate
CID 177476200
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate
CID 155675350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate (CID 166454344) is tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate is CC(CCCCNC(=O)OC(C)(C)C)n1c(N)nc2cccc(C3CCCNC3=O)c21.
What is the InChIKey of tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate?
The InChIKey is KTQPZLJCMQMSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-15(9-5-6-13-26-22(30)31-23(2,3)4)28-19-16(17-11-8-14-25-20(17)29)10-7-12-18(19)27-21(28)24/h7,10,12,15,17H,5-6,8-9,11,13-14H2,1-4H3,(H2,24,27)(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate?
tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate has a molecular weight of 429.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate is sourced from PubChem (CID 166454344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).