CID 169195735

C22H32BN5O9S — CID 169195735

IUPAC—
SMILES[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCNSNC(=O)OC)C(C)C)cc1
InChIInChI=1S/C22H32BN5O9S/c1-14(2)18(27-21(32)36-11-10-35-9-8-25-38-28-22(33)34-3)19(30)24-12-17(29)26-16-6-4-15(5-7-16)13-37-20(23)31/h4-7,14,18,25H,8-13H2,1-3H3,(H,24,30)(H,26,29)(H,27,32)(H,28,33)
InChIKeyKXRTYEHNXJSTKC-UHFFFAOYSA-N
MW553.40 g/mol
LogP0.82
Rot. Bonds16

About CID 169195735

CID 169195735 (PubChem CID 169195735) has the molecular formula C22H32BN5O9S and a molecular weight of 553.40 g/mol.

Molecular Properties

Compound NameCID 169195735
PubChem CID169195735
Molecular FormulaC22H32BN5O9S
Molecular Weight553.40 g/mol
Exact Mass553.20
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCNSNC(=O)OC)C(C)C)cc1
InChIInChI=1S/C22H32BN5O9S/c1-14(2)18(27-21(32)36-11-10-35-9-8-25-38-28-22(33)34-3)19(30)24-12-17(29)26-16-6-4-15(5-7-16)13-37-20(23)31/h4-7,14,18,25H,8-13H2,1-3H3,(H,24,30)(H,26,29)(H,27,32)(H,28,33)
InChIKeyKXRTYEHNXJSTKC-UHFFFAOYSA-N
XLogP0.82
TPSA182.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 177226802
CID 177226802
CID 163384989
CID 163384989
[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea
CID 166454080
CID 170596668
CID 170596668
9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
[4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 145098173
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
[4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 171804691
4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid
CID 171804430
CID 170596727
CID 170596727
[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

Frequently Asked Questions

What is the IUPAC name of CID 169195735?
The IUPAC name of CID 169195735 (CID 169195735) is not available.
What is the SMILES notation for CID 169195735?
The canonical SMILES for CID 169195735 is [B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCNSNC(=O)OC)C(C)C)cc1.
What is the InChIKey of CID 169195735?
The InChIKey is KXRTYEHNXJSTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BN5O9S/c1-14(2)18(27-21(32)36-11-10-35-9-8-25-38-28-22(33)34-3)19(30)24-12-17(29)26-16-6-4-15(5-7-16)13-37-20(23)31/h4-7,14,18,25H,8-13H2,1-3H3,(H,24,30)(H,26,29)(H,27,32)(H,28,33).
What are the key properties of CID 169195735?
CID 169195735 has a molecular weight of 553.40 g/mol, XLogP of 0.82, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169195735 is sourced from PubChem (CID 169195735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).