3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone

C29H44N6O5 — CID 158265716

IUPAC3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone
SMILES[H]/N=C(\C)CCCCC1NCC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)CNC1=O
InChIInChI=1S/C29H44N6O5/c1-18(2)26-24(36)16-31-22(14-10-9-11-19(3)30)28(39)32-17-25(37)33-20(4)27(38)34-23(29(40)35(26)5)15-21-12-7-6-8-13-21/h6-8,12-13,18,20,22-23,26,30-31H,9-11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,38)/b30-19+
InChIKeyQSYIWNAFYAFYEB-NDZAJKAJSA-N
MW556.71 g/mol
LogP0.96
Rot. Bonds8

About 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone

3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone (PubChem CID 158265716) has the molecular formula C29H44N6O5 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone.

Molecular Properties

Compound Name3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone
PubChem CID158265716
Molecular FormulaC29H44N6O5
Molecular Weight556.71 g/mol
Exact Mass556.34
IUPAC Name3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone
SMILES[H]/N=C(\C)CCCCC1NCC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)CNC1=O
InChIInChI=1S/C29H44N6O5/c1-18(2)26-24(36)16-31-22(14-10-9-11-19(3)30)28(39)32-17-25(37)33-20(4)27(38)34-23(29(40)35(26)5)15-21-12-7-6-8-13-21/h6-8,12-13,18,20,22-23,26,30-31H,9-11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,38)/b30-19+
InChIKeyQSYIWNAFYAFYEB-NDZAJKAJSA-N
XLogP0.96
TPSA160.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide
CID 158265715
5-(11-benzyl-8,13-dimethyl-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclohexadec-2-yl)pentanimidamide
CID 158302220
CID 58363700
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2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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2-[(2S,5S,8S,11S)-5-benzyl-1-deuterio-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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CID 928691
(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
CID 102293976
(4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone
CID 176574713
6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
CID 45485819
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3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
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CID 24853681

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone?
The IUPAC name of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone (CID 158265716) is 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone.
What is the SMILES notation for 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone?
The canonical SMILES for 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone is [H]/N=C(\C)CCCCC1NCC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)CNC1=O.
What is the InChIKey of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone?
The InChIKey is QSYIWNAFYAFYEB-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H44N6O5/c1-18(2)26-24(36)16-31-22(14-10-9-11-19(3)30)28(39)32-17-25(37)33-20(4)27(38)34-23(29(40)35(26)5)15-21-12-7-6-8-13-21/h6-8,12-13,18,20,22-23,26,30-31H,9-11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,38)/b30-19+.
What are the key properties of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone?
3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone has a molecular weight of 556.71 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone is sourced from PubChem (CID 158265716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).