(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid

C27H50N6O6 — CID 118615065

IUPAC(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C27H50N6O6/c1-27(2,3)39-26(38)30-20-13-9-7-5-4-6-8-10-17-23(34)29-19-14-11-16-22(25(36)37)32-24(35)18-12-15-21-31-33-28/h22H,4-21H2,1-3H3,(H,29,34)(H,30,38)(H,32,35)(H,36,37)/t22-/m0/s1
InChIKeyJCWUBSQLJYIFRI-QFIPXVFZSA-N
MW554.73 g/mol
LogP5.36
Rot. Bonds23

About (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid

(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid (PubChem CID 118615065) has the molecular formula C27H50N6O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
PubChem CID118615065
Molecular FormulaC27H50N6O6
Molecular Weight554.73 g/mol
Exact Mass554.38
IUPAC Name(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C27H50N6O6/c1-27(2,3)39-26(38)30-20-13-9-7-5-4-6-8-10-17-23(34)29-19-14-11-16-22(25(36)37)32-24(35)18-12-15-21-31-33-28/h22H,4-21H2,1-3H3,(H,29,34)(H,30,38)(H,32,35)(H,36,37)/t22-/m0/s1
InChIKeyJCWUBSQLJYIFRI-QFIPXVFZSA-N
XLogP5.36
TPSA182.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate
CID 175464018
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
CID 59287676
tert-butyl N-[6-[[6-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid (CID 118615065) is (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid?
The InChIKey is JCWUBSQLJYIFRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H50N6O6/c1-27(2,3)39-26(38)30-20-13-9-7-5-4-6-8-10-17-23(34)29-19-14-11-16-22(25(36)37)32-24(35)18-12-15-21-31-33-28/h22H,4-21H2,1-3H3,(H,29,34)(H,30,38)(H,32,35)(H,36,37)/t22-/m0/s1.
What are the key properties of (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid?
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid has a molecular weight of 554.73 g/mol, XLogP of 5.36, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid is sourced from PubChem (CID 118615065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).