CID 123909563

C40H47N6O4S2Si — CID 123909563

IUPAC—
SMILESCSC1(c2ncc(-c3ccc4cc(-c5ccc6nc(NCC7([Si])CCCN7C(=O)OC(C)(C)C)sc6c5)ccc4c3)[nH]2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C40H47N6O4S2Si/c1-37(2,3)49-35(47)45-18-8-16-39(45,53)24-42-34-44-30-15-14-28(22-32(30)52-34)26-10-11-27-21-29(13-12-25(27)20-26)31-23-41-33(43-31)40(51-7)17-9-19-46(40)36(48)50-38(4,5)6/h10-15,20-23H,8-9,16-19,24H2,1-7H3,(H,41,43)(H,42,44)
InChIKeySZKKFHKRLYYJKH-UHFFFAOYSA-N
MW768.07 g/mol
LogP9.36
Rot. Bonds7

About CID 123909563

CID 123909563 (PubChem CID 123909563) has the molecular formula C40H47N6O4S2Si and a molecular weight of 768.07 g/mol.

Molecular Properties

Compound NameCID 123909563
PubChem CID123909563
Molecular FormulaC40H47N6O4S2Si
Molecular Weight768.07 g/mol
Exact Mass767.29
IUPAC Name—
SMILESCSC1(c2ncc(-c3ccc4cc(-c5ccc6nc(NCC7([Si])CCCN7C(=O)OC(C)(C)C)sc6c5)ccc4c3)[nH]2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C40H47N6O4S2Si/c1-37(2,3)49-35(47)45-18-8-16-39(45,53)24-42-34-44-30-15-14-28(22-32(30)52-34)26-10-11-27-21-29(13-12-25(27)20-26)31-23-41-33(43-31)40(51-7)17-9-19-46(40)36(48)50-38(4,5)6/h10-15,20-23H,8-9,16-19,24H2,1-7H3,(H,41,43)(H,42,44)
InChIKeySZKKFHKRLYYJKH-UHFFFAOYSA-N
XLogP9.36
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.07
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4,4-difluoro-2-[6-[2-[4-[2-[(2S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 129068123
tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 91443709
tert-butyl (2S)-2-[5-(2-chloroquinolin-6-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86670854
(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 87177925
tert-butyl (2R)-2-[5-[4-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidine-1-carboxylate
CID 155068701
tert-butyl 2-methyl-2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90790079
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 130436479
tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
CID 151400391
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
(2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982016
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569

Frequently Asked Questions

What is the IUPAC name of CID 123909563?
The IUPAC name of CID 123909563 (CID 123909563) is not available.
What is the SMILES notation for CID 123909563?
The canonical SMILES for CID 123909563 is CSC1(c2ncc(-c3ccc4cc(-c5ccc6nc(NCC7([Si])CCCN7C(=O)OC(C)(C)C)sc6c5)ccc4c3)[nH]2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of CID 123909563?
The InChIKey is SZKKFHKRLYYJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N6O4S2Si/c1-37(2,3)49-35(47)45-18-8-16-39(45,53)24-42-34-44-30-15-14-28(22-32(30)52-34)26-10-11-27-21-29(13-12-25(27)20-26)31-23-41-33(43-31)40(51-7)17-9-19-46(40)36(48)50-38(4,5)6/h10-15,20-23H,8-9,16-19,24H2,1-7H3,(H,41,43)(H,42,44).
What are the key properties of CID 123909563?
CID 123909563 has a molecular weight of 768.07 g/mol, XLogP of 9.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123909563 is sourced from PubChem (CID 123909563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).