(2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide

C37H69N7O8S — CID 158333758

IUPAC(2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide
SMILESNCN[C@@H](CCCCNC(=O)COCCOCCCC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCC1=NN=NC1)C(N)=O
InChIInChI=1S/C37H69N7O8S/c38-31-41-35(37(39)48)22-14-15-23-40-36(47)29-52-26-25-51-24-16-20-33(45)21-17-27-53(49,50)30-34(46)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-32-28-42-44-43-32/h35,41H,1-31,38H2,(H2,39,48)(H,40,47)/t35-/m0/s1
InChIKeyGQIFPPJPUAVRQU-DHUJRADRSA-N
MW772.07 g/mol
LogP4.45
Rot. Bonds39

About (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide

(2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 158333758) has the molecular formula C37H69N7O8S and a molecular weight of 772.07 g/mol. Its IUPAC name is (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID158333758
Molecular FormulaC37H69N7O8S
Molecular Weight772.07 g/mol
Exact Mass771.49
IUPAC Name(2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide
SMILESNCN[C@@H](CCCCNC(=O)COCCOCCCC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCC1=NN=NC1)C(N)=O
InChIInChI=1S/C37H69N7O8S/c38-31-41-35(37(39)48)22-14-15-23-40-36(47)29-52-26-25-51-24-16-20-33(45)21-17-27-53(49,50)30-34(46)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-32-28-42-44-43-32/h35,41H,1-31,38H2,(H2,39,48)(H,40,47)/t35-/m0/s1
InChIKeyGQIFPPJPUAVRQU-DHUJRADRSA-N
XLogP4.45
TPSA234.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.07
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide (CID 158333758) is (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide is NCN[C@@H](CCCCNC(=O)COCCOCCCC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCC1=NN=NC1)C(N)=O.
What is the InChIKey of (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is GQIFPPJPUAVRQU-DHUJRADRSA-N. The full InChI is InChI=1S/C37H69N7O8S/c38-31-41-35(37(39)48)22-14-15-23-40-36(47)29-52-26-25-51-24-16-20-33(45)21-17-27-53(49,50)30-34(46)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-32-28-42-44-43-32/h35,41H,1-31,38H2,(H2,39,48)(H,40,47)/t35-/m0/s1.
What are the key properties of (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide?
(2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 772.07 g/mol, XLogP of 4.45, 39 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethylamino)-6-[[2-[2-[4-oxo-7-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylheptoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 158333758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).