CID 177226802

C18H24BN3O5 — CID 177226802

IUPAC—
SMILES[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC)C(C)C)cc1
InChIInChI=1S/C18H24BN3O5/c1-4-14(23)22-16(11(2)3)17(25)20-9-15(24)21-13-7-5-12(6-8-13)10-27-18(19)26/h5-8,11,16H,4,9-10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
InChIKeyBXLFZZCHLAHEAU-UHFFFAOYSA-N
MW373.22 g/mol
LogP1.10
Rot. Bonds9

About CID 177226802

CID 177226802 (PubChem CID 177226802) has the molecular formula C18H24BN3O5 and a molecular weight of 373.22 g/mol.

Molecular Properties

Compound NameCID 177226802
PubChem CID177226802
Molecular FormulaC18H24BN3O5
Molecular Weight373.22 g/mol
Exact Mass373.18
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC)C(C)C)cc1
InChIInChI=1S/C18H24BN3O5/c1-4-14(23)22-16(11(2)3)17(25)20-9-15(24)21-13-7-5-12(6-8-13)10-27-18(19)26/h5-8,11,16H,4,9-10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
InChIKeyBXLFZZCHLAHEAU-UHFFFAOYSA-N
XLogP1.10
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 163384989
CID 163384989
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
CID 169195735
CID 169195735
CID 170596727
CID 170596727
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817

Frequently Asked Questions

What is the IUPAC name of CID 177226802?
The IUPAC name of CID 177226802 (CID 177226802) is not available.
What is the SMILES notation for CID 177226802?
The canonical SMILES for CID 177226802 is [B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC)C(C)C)cc1.
What is the InChIKey of CID 177226802?
The InChIKey is BXLFZZCHLAHEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O5/c1-4-14(23)22-16(11(2)3)17(25)20-9-15(24)21-13-7-5-12(6-8-13)10-27-18(19)26/h5-8,11,16H,4,9-10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23).
What are the key properties of CID 177226802?
CID 177226802 has a molecular weight of 373.22 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177226802 is sourced from PubChem (CID 177226802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).