CID 89467281

C36H47N10O6S2Si — CID 89467281

IUPAC—
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C[Si](C)C)c1ncc(-c2nc3cc4sc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)nc4cc3s2)[nH]1)C(C)C
InChIInChI=1S/C36H47N10O6S2Si/c1-17(2)27(44-35(49)51-5)31(47)41-23(16-55(7)8)29-37-14-21(39-29)32-42-19-12-26-20(13-25(19)53-32)43-33(54-26)22-15-38-30(40-22)24-10-9-11-46(24)34(48)28(18(3)4)45-36(50)52-6/h12-15,17-18,23-24,27-28H,9-11,16H2,1-8H3,(H,37,39)(H,38,40)(H,41,47)(H,44,49)(H,45,50)/t23-,24?,27-,28-/m0/s1
InChIKeyQSPSRRYSUGNSAC-SXWSDXSSSA-N
MW808.06 g/mol
LogP6.02
Rot. Bonds13

About CID 89467281

CID 89467281 (PubChem CID 89467281) has the molecular formula C36H47N10O6S2Si and a molecular weight of 808.06 g/mol.

Molecular Properties

Compound NameCID 89467281
PubChem CID89467281
Molecular FormulaC36H47N10O6S2Si
Molecular Weight808.06 g/mol
Exact Mass807.29
IUPAC Name—
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C[Si](C)C)c1ncc(-c2nc3cc4sc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)nc4cc3s2)[nH]1)C(C)C
InChIInChI=1S/C36H47N10O6S2Si/c1-17(2)27(44-35(49)51-5)31(47)41-23(16-55(7)8)29-37-14-21(39-29)32-42-19-12-26-20(13-25(19)53-32)43-33(54-26)22-15-38-30(40-22)24-10-9-11-46(24)34(48)28(18(3)4)45-36(50)52-6/h12-15,17-18,23-24,27-28H,9-11,16H2,1-8H3,(H,37,39)(H,38,40)(H,41,47)(H,44,49)(H,45,50)/t23-,24?,27-,28-/m0/s1
InChIKeyQSPSRRYSUGNSAC-SXWSDXSSSA-N
XLogP6.02
TPSA209.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.06
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-[(2S)-2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70142568
CID 89467192
CID 89467192
methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123497292
methyl N-[(2R)-1-[(2R)-2-[5-[5-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 171351781
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610268
CID 89467309
CID 89467309
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
methyl N-[(2S)-1-[(2R)-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]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
trideuteriomethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 169436989
methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 171350683
methyl N-[1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-thiazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126543176
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 73265470

Frequently Asked Questions

What is the IUPAC name of CID 89467281?
The IUPAC name of CID 89467281 (CID 89467281) is not available.
What is the SMILES notation for CID 89467281?
The canonical SMILES for CID 89467281 is COC(=O)N[C@H](C(=O)N[C@@H](C[Si](C)C)c1ncc(-c2nc3cc4sc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)nc4cc3s2)[nH]1)C(C)C.
What is the InChIKey of CID 89467281?
The InChIKey is QSPSRRYSUGNSAC-SXWSDXSSSA-N. The full InChI is InChI=1S/C36H47N10O6S2Si/c1-17(2)27(44-35(49)51-5)31(47)41-23(16-55(7)8)29-37-14-21(39-29)32-42-19-12-26-20(13-25(19)53-32)43-33(54-26)22-15-38-30(40-22)24-10-9-11-46(24)34(48)28(18(3)4)45-36(50)52-6/h12-15,17-18,23-24,27-28H,9-11,16H2,1-8H3,(H,37,39)(H,38,40)(H,41,47)(H,44,49)(H,45,50)/t23-,24?,27-,28-/m0/s1.
What are the key properties of CID 89467281?
CID 89467281 has a molecular weight of 808.06 g/mol, XLogP of 6.02, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89467281 is sourced from PubChem (CID 89467281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).