(2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide

C13H26N6O3 — CID 139364815

IUPAC(2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide
SMILESCC(O)NCCCC[C@H](NC(=O)CCCCN=[N+]=[N-])C(N)=O
InChIInChI=1S/C13H26N6O3/c1-10(20)16-8-4-2-6-11(13(14)22)18-12(21)7-3-5-9-17-19-15/h10-11,16,20H,2-9H2,1H3,(H2,14,22)(H,18,21)/t10?,11-/m0/s1
InChIKeyCVTYESHVMQEIAE-DTIOYNMSSA-N
MW314.39 g/mol
LogP0.54
Rot. Bonds13

About (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide

(2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide (PubChem CID 139364815) has the molecular formula C13H26N6O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide
PubChem CID139364815
Molecular FormulaC13H26N6O3
Molecular Weight314.39 g/mol
Exact Mass314.21
IUPAC Name(2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide
SMILESCC(O)NCCCC[C@H](NC(=O)CCCCN=[N+]=[N-])C(N)=O
InChIInChI=1S/C13H26N6O3/c1-10(20)16-8-4-2-6-11(13(14)22)18-12(21)7-3-5-9-17-19-15/h10-11,16,20H,2-9H2,1H3,(H2,14,22)(H,18,21)/t10?,11-/m0/s1
InChIKeyCVTYESHVMQEIAE-DTIOYNMSSA-N
XLogP0.54
TPSA153.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
6-azido-N-propan-2-ylhexanamide
CID 151413918
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
5-azido-2-(ethylamino)pentanamide
CID 166997147
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019
2-(3-azidopropylamino)-4-methylsulfanylbutanamide
CID 66165986
8-amino-N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]octanamide
CID 71591729
(2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
CID 154608077
(2S)-6-amino-2-(3-azidopropanoylamino)-N-methylhexanamide
CID 146234106
5-(diaminomethylideneamino)-2-[2-[5-(diaminomethylideneamino)pentanoylamino]propanoylamino]pentanamide
CID 134322834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide?
The IUPAC name of (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide (CID 139364815) is (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide.
What is the SMILES notation for (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide?
The canonical SMILES for (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide is CC(O)NCCCC[C@H](NC(=O)CCCCN=[N+]=[N-])C(N)=O.
What is the InChIKey of (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide?
The InChIKey is CVTYESHVMQEIAE-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N6O3/c1-10(20)16-8-4-2-6-11(13(14)22)18-12(21)7-3-5-9-17-19-15/h10-11,16,20H,2-9H2,1H3,(H2,14,22)(H,18,21)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide?
(2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide has a molecular weight of 314.39 g/mol, XLogP of 0.54, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-azidopentanoylamino)-6-(1-hydroxyethylamino)hexanamide is sourced from PubChem (CID 139364815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).