CID 67681946

C25H30BN4O4 — CID 67681946

IUPAC—
SMILESC[B]c1ccc2cc(-c3cnc([C@@H]4C[C@H](O)CN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2c1
InChIInChI=1S/C25H30BN4O4/c1-14(2)22(29-25(33)34-4)24(32)30-13-19(31)11-21(30)23-27-12-20(28-23)17-6-5-16-10-18(26-3)8-7-15(16)9-17/h5-10,12,14,19,21-22,31H,11,13H2,1-4H3,(H,27,28)(H,29,33)/t19-,21-,22?/m0/s1
InChIKeyPWJBVRLJHHHZEZ-QUCQDJGISA-N
MW461.35 g/mol
LogP2.62
Rot. Bonds6

About CID 67681946

CID 67681946 (PubChem CID 67681946) has the molecular formula C25H30BN4O4 and a molecular weight of 461.35 g/mol.

Molecular Properties

Compound NameCID 67681946
PubChem CID67681946
Molecular FormulaC25H30BN4O4
Molecular Weight461.35 g/mol
Exact Mass461.24
IUPAC Name—
SMILESC[B]c1ccc2cc(-c3cnc([C@@H]4C[C@H](O)CN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2c1
InChIInChI=1S/C25H30BN4O4/c1-14(2)22(29-25(33)34-4)24(32)30-13-19(31)11-21(30)23-27-12-20(28-23)17-6-5-16-10-18(26-3)8-7-15(16)9-17/h5-10,12,14,19,21-22,31H,11,13H2,1-4H3,(H,27,28)(H,29,33)/t19-,21-,22?/m0/s1
InChIKeyPWJBVRLJHHHZEZ-QUCQDJGISA-N
XLogP2.62
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 67681946 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

methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77483545
methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67992855
CID 91497555
CID 91497555
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89451493
methyl N-[1-[(2S,4S)-2-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146519276
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53248399
methyl N-[1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457732
methyl N-[(2S)-1-[(2S)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126542961
methyl N-[1-[6-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620650
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121258382
methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 70666504
methyl N-[(2S)-1-[2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123311310

Frequently Asked Questions

What is the IUPAC name of CID 67681946?
The IUPAC name of CID 67681946 (CID 67681946) is not available.
What is the SMILES notation for CID 67681946?
The canonical SMILES for CID 67681946 is C[B]c1ccc2cc(-c3cnc([C@@H]4C[C@H](O)CN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2c1.
What is the InChIKey of CID 67681946?
The InChIKey is PWJBVRLJHHHZEZ-QUCQDJGISA-N. The full InChI is InChI=1S/C25H30BN4O4/c1-14(2)22(29-25(33)34-4)24(32)30-13-19(31)11-21(30)23-27-12-20(28-23)17-6-5-16-10-18(26-3)8-7-15(16)9-17/h5-10,12,14,19,21-22,31H,11,13H2,1-4H3,(H,27,28)(H,29,33)/t19-,21-,22?/m0/s1.
What are the key properties of CID 67681946?
CID 67681946 has a molecular weight of 461.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67681946 is sourced from PubChem (CID 67681946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).