CID 90743791

C26H30BN3O3 — CID 90743791

IUPAC—
SMILES[B]c1ccc2cc(-c3cnc(C4CCCCN4C(=O)C(CC(=O)OC)C(C)C)[nH]3)ccc2c1
InChIInChI=1S/C26H30BN3O3/c1-16(2)21(14-24(31)33-3)26(32)30-11-5-4-6-23(30)25-28-15-22(29-25)19-8-7-18-13-20(27)10-9-17(18)12-19/h7-10,12-13,15-16,21,23H,4-6,11,14H2,1-3H3,(H,28,29)
InChIKeyAHEWANCFFCMFHR-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.91
Rot. Bonds6

About CID 90743791

CID 90743791 (PubChem CID 90743791) has the molecular formula C26H30BN3O3 and a molecular weight of 443.36 g/mol.

Molecular Properties

Compound NameCID 90743791
PubChem CID90743791
Molecular FormulaC26H30BN3O3
Molecular Weight443.36 g/mol
Exact Mass443.24
IUPAC Name—
SMILES[B]c1ccc2cc(-c3cnc(C4CCCCN4C(=O)C(CC(=O)OC)C(C)C)[nH]3)ccc2c1
InChIInChI=1S/C26H30BN3O3/c1-16(2)21(14-24(31)33-3)26(32)30-11-5-4-6-23(30)25-28-15-22(29-25)19-8-7-18-13-20(27)10-9-17(18)12-19/h7-10,12-13,15-16,21,23H,4-6,11,14H2,1-3H3,(H,28,29)
InChIKeyAHEWANCFFCMFHR-UHFFFAOYSA-N
XLogP3.91
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58257406
CID 88938284
CID 88938284
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
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 126543158
(2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
CID 121258344
methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58348485
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-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 134422081
methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316180
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-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 59611099
methyl N-[1-[2-[5-[6-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87151353
methyl (3S)-3-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58490807
methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159818861

Frequently Asked Questions

What is the IUPAC name of CID 90743791?
The IUPAC name of CID 90743791 (CID 90743791) is not available.
What is the SMILES notation for CID 90743791?
The canonical SMILES for CID 90743791 is [B]c1ccc2cc(-c3cnc(C4CCCCN4C(=O)C(CC(=O)OC)C(C)C)[nH]3)ccc2c1.
What is the InChIKey of CID 90743791?
The InChIKey is AHEWANCFFCMFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BN3O3/c1-16(2)21(14-24(31)33-3)26(32)30-11-5-4-6-23(30)25-28-15-22(29-25)19-8-7-18-13-20(27)10-9-17(18)12-19/h7-10,12-13,15-16,21,23H,4-6,11,14H2,1-3H3,(H,28,29).
What are the key properties of CID 90743791?
CID 90743791 has a molecular weight of 443.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90743791 is sourced from PubChem (CID 90743791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).