CID 174087329

C40H62BN5O14 — CID 174087329

IUPAC—
SMILES[B]Cc1ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C40H62BN5O14/c1-31(2)39(40(52)43-30-36(49)44-33-5-3-32(29-41)4-6-33)45-35(48)10-13-53-15-17-55-19-21-57-23-25-59-27-28-60-26-24-58-22-20-56-18-16-54-14-11-42-34(47)9-12-46-37(50)7-8-38(46)51/h3-8,31,39H,9-30H2,1-2H3,(H,42,47)(H,43,52)(H,44,49)(H,45,48)
InChIKeyWSISBVSFGHOVQW-UHFFFAOYSA-N
MW847.77 g/mol
LogP-0.50
Rot. Bonds37

About CID 174087329

CID 174087329 (PubChem CID 174087329) has the molecular formula C40H62BN5O14 and a molecular weight of 847.77 g/mol.

Molecular Properties

Compound NameCID 174087329
PubChem CID174087329
Molecular FormulaC40H62BN5O14
Molecular Weight847.77 g/mol
Exact Mass847.44
IUPAC Name—
SMILES[B]Cc1ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C40H62BN5O14/c1-31(2)39(40(52)43-30-36(49)44-33-5-3-32(29-41)4-6-33)45-35(48)10-13-53-15-17-55-19-21-57-23-25-59-27-28-60-26-24-58-22-20-56-18-16-54-14-11-42-34(47)9-12-46-37(50)7-8-38(46)51/h3-8,31,39H,9-30H2,1-2H3,(H,42,47)(H,43,52)(H,44,49)(H,45,48)
InChIKeyWSISBVSFGHOVQW-UHFFFAOYSA-N
XLogP-0.50
TPSA227.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.77
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 145101063
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 122549274
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide
CID 163505382
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide
CID 170595740
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N,N'-bis[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 175923577

Frequently Asked Questions

What is the IUPAC name of CID 174087329?
The IUPAC name of CID 174087329 (CID 174087329) is not available.
What is the SMILES notation for CID 174087329?
The canonical SMILES for CID 174087329 is [B]Cc1ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1.
What is the InChIKey of CID 174087329?
The InChIKey is WSISBVSFGHOVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62BN5O14/c1-31(2)39(40(52)43-30-36(49)44-33-5-3-32(29-41)4-6-33)45-35(48)10-13-53-15-17-55-19-21-57-23-25-59-27-28-60-26-24-58-22-20-56-18-16-54-14-11-42-34(47)9-12-46-37(50)7-8-38(46)51/h3-8,31,39H,9-30H2,1-2H3,(H,42,47)(H,43,52)(H,44,49)(H,45,48).
What are the key properties of CID 174087329?
CID 174087329 has a molecular weight of 847.77 g/mol, XLogP of -0.50, 37 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174087329 is sourced from PubChem (CID 174087329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).