CID 174092481

C23H42BN4O10S — CID 174092481

IUPAC—
SMILESN[B]SC(=O)CCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)O
InChIInChI=1S/C23H42BN4O10S/c25-24-39-23(34)7-2-1-3-8-26-20(30)17-37-15-14-36-12-10-28-21(31)18-38-16-13-35-11-9-27-19(29)5-4-6-22(32)33/h1-18,25H2,(H,26,30)(H,27,29)(H,28,31)(H,32,33)
InChIKeyDFJSEAHDPDBBLO-UHFFFAOYSA-N
MW577.49 g/mol
LogP-1.03
Rot. Bonds27

About CID 174092481

CID 174092481 (PubChem CID 174092481) has the molecular formula C23H42BN4O10S and a molecular weight of 577.49 g/mol.

Molecular Properties

Compound NameCID 174092481
PubChem CID174092481
Molecular FormulaC23H42BN4O10S
Molecular Weight577.49 g/mol
Exact Mass577.27
IUPAC Name—
SMILESN[B]SC(=O)CCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)O
InChIInChI=1S/C23H42BN4O10S/c25-24-39-23(34)7-2-1-3-8-26-20(30)17-37-15-14-36-12-10-28-21(31)18-38-16-13-35-11-9-27-19(29)5-4-6-22(32)33/h1-18,25H2,(H,26,30)(H,27,29)(H,28,31)(H,32,33)
InChIKeyDFJSEAHDPDBBLO-UHFFFAOYSA-N
XLogP-1.03
TPSA204.61 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-[2-[2-[2-(5-hydroxypentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 155280004
11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine
CID 170598132
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 123831467
20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
CID 123822087
18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid
CID 123545676
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130440881
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
20-[2-[2-(methylamino)-2-oxoethoxy]ethylamino]-20-oxoicosanoic acid
CID 154937129
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620

Frequently Asked Questions

What is the IUPAC name of CID 174092481?
The IUPAC name of CID 174092481 (CID 174092481) is not available.
What is the SMILES notation for CID 174092481?
The canonical SMILES for CID 174092481 is N[B]SC(=O)CCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)O.
What is the InChIKey of CID 174092481?
The InChIKey is DFJSEAHDPDBBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42BN4O10S/c25-24-39-23(34)7-2-1-3-8-26-20(30)17-37-15-14-36-12-10-28-21(31)18-38-16-13-35-11-9-27-19(29)5-4-6-22(32)33/h1-18,25H2,(H,26,30)(H,27,29)(H,28,31)(H,32,33).
What are the key properties of CID 174092481?
CID 174092481 has a molecular weight of 577.49 g/mol, XLogP of -1.03, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092481 is sourced from PubChem (CID 174092481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).