CID 90854876

C24H33BN4O7 — CID 90854876

IUPAC—
SMILES[B]c1ccc(C(=O)CNC(=O)C2CN(C(=O)OC(C)(C)C)CN2C(=O)C(NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C24H33BN4O7/c1-14(2)19(27-22(33)35-6)21(32)29-13-28(23(34)36-24(3,4)5)12-17(29)20(31)26-11-18(30)15-7-9-16(25)10-8-15/h7-10,14,17,19H,11-13H2,1-6H3,(H,26,31)(H,27,33)
InChIKeyBFGYVPOFAPOOBR-UHFFFAOYSA-N
MW500.36 g/mol
LogP0.57
Rot. Bonds7

About CID 90854876

CID 90854876 (PubChem CID 90854876) has the molecular formula C24H33BN4O7 and a molecular weight of 500.36 g/mol.

Molecular Properties

Compound NameCID 90854876
PubChem CID90854876
Molecular FormulaC24H33BN4O7
Molecular Weight500.36 g/mol
Exact Mass500.24
IUPAC Name—
SMILES[B]c1ccc(C(=O)CNC(=O)C2CN(C(=O)OC(C)(C)C)CN2C(=O)C(NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C24H33BN4O7/c1-14(2)19(27-22(33)35-6)21(32)29-13-28(23(34)36-24(3,4)5)12-17(29)20(31)26-11-18(30)15-7-9-16(25)10-8-15/h7-10,14,17,19H,11-13H2,1-6H3,(H,26,31)(H,27,33)
InChIKeyBFGYVPOFAPOOBR-UHFFFAOYSA-N
XLogP0.57
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-1-[(5S)-3-acetyl-5-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610356
tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 58313155
tert-butyl (4S)-4-[[2-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]carbamoyl]-3-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]imidazolidine-1-carboxylate
CID 134422257
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415
tert-butyl 1-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59610679
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 66877051
tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
CID 70831107
methyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidine-4-carboxylate
CID 66620828
tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate
CID 66620196
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
CID 59610280
(2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid;methyl (2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 157457193

Frequently Asked Questions

What is the IUPAC name of CID 90854876?
The IUPAC name of CID 90854876 (CID 90854876) is not available.
What is the SMILES notation for CID 90854876?
The canonical SMILES for CID 90854876 is [B]c1ccc(C(=O)CNC(=O)C2CN(C(=O)OC(C)(C)C)CN2C(=O)C(NC(=O)OC)C(C)C)cc1.
What is the InChIKey of CID 90854876?
The InChIKey is BFGYVPOFAPOOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN4O7/c1-14(2)19(27-22(33)35-6)21(32)29-13-28(23(34)36-24(3,4)5)12-17(29)20(31)26-11-18(30)15-7-9-16(25)10-8-15/h7-10,14,17,19H,11-13H2,1-6H3,(H,26,31)(H,27,33).
What are the key properties of CID 90854876?
CID 90854876 has a molecular weight of 500.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90854876 is sourced from PubChem (CID 90854876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).