4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal

C25H34N4O5 — CID 58726465

IUPAC4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
SMILESCC[C@@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C25H34N4O5/c1-3-25(2)24(34)27-19(16-17-10-5-4-6-11-17)23(33)29-14-9-13-20(29)22(32)26-18(21(31)28-25)12-7-8-15-30/h4-6,10-11,15,18-20H,3,7-9,12-14,16H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t18-,19-,20+,25+/m0/s1
InChIKeyONWLVERPWMJHSU-UVPKRVSESA-N
MW470.57 g/mol
LogP0.86
Rot. Bonds7

About 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal

4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal (PubChem CID 58726465) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal.

Molecular Properties

Compound Name4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
PubChem CID58726465
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
SMILESCC[C@@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C25H34N4O5/c1-3-25(2)24(34)27-19(16-17-10-5-4-6-11-17)23(33)29-14-9-13-20(29)22(32)26-18(21(31)28-25)12-7-8-15-30/h4-6,10-11,15,18-20H,3,7-9,12-14,16H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t18-,19-,20+,25+/m0/s1
InChIKeyONWLVERPWMJHSU-UVPKRVSESA-N
XLogP0.86
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal with MolForge

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Related Compounds

4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-(pyridin-4-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
CID 58726355
4-[[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-N-phenylbenzamide
CID 58726076
4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
CID 58726471
2-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-9-(4-oxobutyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]-N-phenylacetamide
CID 58726744
4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
CID 58726333
(3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726186
4-[(6S,9S,12R)-6-ethyl-6-methyl-3-[(4-methylphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
CID 58726201
(3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726188
(3S,6R,9S,12R)-3-benzyl-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 146032015
4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
CID 58726080
(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726714
(3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 91255473

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?
The IUPAC name of 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal (CID 58726465) is 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal.
What is the SMILES notation for 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?
The canonical SMILES for 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal is CC[C@@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?
The InChIKey is ONWLVERPWMJHSU-UVPKRVSESA-N. The full InChI is InChI=1S/C25H34N4O5/c1-3-25(2)24(34)27-19(16-17-10-5-4-6-11-17)23(33)29-14-9-13-20(29)22(32)26-18(21(31)28-25)12-7-8-15-30/h4-6,10-11,15,18-20H,3,7-9,12-14,16H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t18-,19-,20+,25+/m0/s1.
What are the key properties of 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?
4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal has a molecular weight of 470.57 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal is sourced from PubChem (CID 58726465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).