CID 140920981

C32H42BIN2O8 — CID 140920981

IUPAC—
SMILES[B]CC(=O)N(CC(=O)OCCI)C[C@H](COCCOCCOC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H42BIN2O8/c1-32(2,3)44-17-16-40-14-15-41-21-23(19-36(29(37)18-33)20-30(38)42-13-12-34)35-31(39)43-22-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-11,23,28H,12-22H2,1-3H3,(H,35,39)/t23-/m1/s1
InChIKeyAAPKEAYSYRTXCI-HSZRJFAPSA-N
MW720.41 g/mol
LogP4.14
Rot. Bonds18

About CID 140920981

CID 140920981 (PubChem CID 140920981) has the molecular formula C32H42BIN2O8 and a molecular weight of 720.41 g/mol.

Molecular Properties

Compound NameCID 140920981
PubChem CID140920981
Molecular FormulaC32H42BIN2O8
Molecular Weight720.41 g/mol
Exact Mass720.21
IUPAC Name—
SMILES[B]CC(=O)N(CC(=O)OCCI)C[C@H](COCCOCCOC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H42BIN2O8/c1-32(2,3)44-17-16-40-14-15-41-21-23(19-36(29(37)18-33)20-30(38)42-13-12-34)35-31(39)43-22-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-11,23,28H,12-22H2,1-3H3,(H,35,39)/t23-/m1/s1
InChIKeyAAPKEAYSYRTXCI-HSZRJFAPSA-N
XLogP4.14
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 140920981 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate
CID 175867252
2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]acetate
CID 167509103
2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate
CID 175867215
9H-fluoren-9-ylmethyl N-[1-(3-methylbutoxy)butan-2-yl]carbamate
CID 175503220
9H-fluoren-9-ylmethyl N-(1-hydroxy-3-methoxypropan-2-yl)carbamate
CID 106182465
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-hydroxyethyl)amino]acetic acid
CID 165478135
2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate
CID 175867220
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222

Frequently Asked Questions

What is the IUPAC name of CID 140920981?
The IUPAC name of CID 140920981 (CID 140920981) is not available.
What is the SMILES notation for CID 140920981?
The canonical SMILES for CID 140920981 is [B]CC(=O)N(CC(=O)OCCI)C[C@H](COCCOCCOC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of CID 140920981?
The InChIKey is AAPKEAYSYRTXCI-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H42BIN2O8/c1-32(2,3)44-17-16-40-14-15-41-21-23(19-36(29(37)18-33)20-30(38)42-13-12-34)35-31(39)43-22-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-11,23,28H,12-22H2,1-3H3,(H,35,39)/t23-/m1/s1.
What are the key properties of CID 140920981?
CID 140920981 has a molecular weight of 720.41 g/mol, XLogP of 4.14, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140920981 is sourced from PubChem (CID 140920981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).