5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid

C17H36N8O3 — CID 130207331

IUPAC5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid
SMILESNC[C@@]1(NC(=O)CCCC(=O)O)CNCCNC[C@@]2(N)CNCCN1CCN2
InChIInChI=1S/C17H36N8O3/c18-10-17(24-14(26)2-1-3-15(27)28)13-21-5-4-20-11-16(19)12-22-6-8-25(17)9-7-23-16/h20-23H,1-13,18-19H2,(H,24,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyBSSKSLCDURBKBU-IRXDYDNUSA-N
MW400.53 g/mol
LogP-3.64
Rot. Bonds6

About 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 130207331) has the molecular formula C17H36N8O3 and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid
PubChem CID130207331
Molecular FormulaC17H36N8O3
Molecular Weight400.53 g/mol
Exact Mass400.29
IUPAC Name5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid
SMILESNC[C@@]1(NC(=O)CCCC(=O)O)CNCCNC[C@@]2(N)CNCCN1CCN2
InChIInChI=1S/C17H36N8O3/c18-10-17(24-14(26)2-1-3-15(27)28)13-21-5-4-20-11-16(19)12-22-6-8-25(17)9-7-23-16/h20-23H,1-13,18-19H2,(H,24,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyBSSKSLCDURBKBU-IRXDYDNUSA-N
XLogP-3.64
TPSA169.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 5-3.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid (CID 130207331) is 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid is NC[C@@]1(NC(=O)CCCC(=O)O)CNCCNC[C@@]2(N)CNCCN1CCN2.
What is the InChIKey of 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BSSKSLCDURBKBU-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H36N8O3/c18-10-17(24-14(26)2-1-3-15(27)28)13-21-5-4-20-11-16(19)12-22-6-8-25(17)9-7-23-16/h20-23H,1-13,18-19H2,(H,24,26)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 400.53 g/mol, XLogP of -3.64, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,9S)-9-amino-2-(aminomethyl)-1,4,7,11,16-pentazabicyclo[7.4.3]hexadecan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130207331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).