CID 89467309

C42H55N8O8Si — CID 89467309

IUPAC—
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(Oc3ccc(-c4cnc([C@H](C[Si](C)C)NC(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)c2)[nH]1)C(C)C
InChIInChI=1S/C42H55N8O8Si/c1-25(2)35(48-41(53)55-3)40(52)50-18-8-11-34(50)38-44-23-32(46-38)28-9-7-10-30(21-28)58-29-14-12-26(13-15-29)31-22-43-37(45-31)33(24-59(5)6)47-39(51)36(49-42(54)56-4)27-16-19-57-20-17-27/h7,9-10,12-15,21-23,25,27,33-36H,8,11,16-20,24H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)(H,48,53)(H,49,54)/t33-,34-,35-,36-/m0/s1
InChIKeyDNAPTLJAWWETKL-ZYADHFCISA-N
MW828.04 g/mol
LogP6.37
Rot. Bonds15

About CID 89467309

CID 89467309 (PubChem CID 89467309) has the molecular formula C42H55N8O8Si and a molecular weight of 828.04 g/mol.

Molecular Properties

Compound NameCID 89467309
PubChem CID89467309
Molecular FormulaC42H55N8O8Si
Molecular Weight828.04 g/mol
Exact Mass827.39
IUPAC Name—
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(Oc3ccc(-c4cnc([C@H](C[Si](C)C)NC(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)c2)[nH]1)C(C)C
InChIInChI=1S/C42H55N8O8Si/c1-25(2)35(48-41(53)55-3)40(52)50-18-8-11-34(50)38-44-23-32(46-38)28-9-7-10-30(21-28)58-29-14-12-26(13-15-29)31-22-43-37(45-31)33(24-59(5)6)47-39(51)36(49-42(54)56-4)27-16-19-57-20-17-27/h7,9-10,12-15,21-23,25,27,33-36H,8,11,16-20,24H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)(H,48,53)(H,49,54)/t33-,34-,35-,36-/m0/s1
InChIKeyDNAPTLJAWWETKL-ZYADHFCISA-N
XLogP6.37
TPSA201.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.04
LogP ≤ 56.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 89467309 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-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123779570
methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59610730
methyl N-[(1R)-2-[(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-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59611098
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611383
methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123307997
methyl N-[(1S)-2-[(2S)-2-[5-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 67949456
methyl N-[(1S)-2-[(2S)-2-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 67681790
methyl N-[(1S)-2-[(2S)-2-[5-[3-fluoro-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-(oxan-4-yl)-2-oxoethyl]carbamate
CID 67949390
methyl N-[2-[(2S)-2-[5-[6-[4-[1-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-3-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 130401711
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxetan-3-yl)-2-oxoethyl]carbamate
CID 91407045
CID 89467192
CID 89467192
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

Frequently Asked Questions

What is the IUPAC name of CID 89467309?
The IUPAC name of CID 89467309 (CID 89467309) is not available.
What is the SMILES notation for CID 89467309?
The canonical SMILES for CID 89467309 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(Oc3ccc(-c4cnc([C@H](C[Si](C)C)NC(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)c2)[nH]1)C(C)C.
What is the InChIKey of CID 89467309?
The InChIKey is DNAPTLJAWWETKL-ZYADHFCISA-N. The full InChI is InChI=1S/C42H55N8O8Si/c1-25(2)35(48-41(53)55-3)40(52)50-18-8-11-34(50)38-44-23-32(46-38)28-9-7-10-30(21-28)58-29-14-12-26(13-15-29)31-22-43-37(45-31)33(24-59(5)6)47-39(51)36(49-42(54)56-4)27-16-19-57-20-17-27/h7,9-10,12-15,21-23,25,27,33-36H,8,11,16-20,24H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)(H,48,53)(H,49,54)/t33-,34-,35-,36-/m0/s1.
What are the key properties of CID 89467309?
CID 89467309 has a molecular weight of 828.04 g/mol, XLogP of 6.37, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89467309 is sourced from PubChem (CID 89467309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).