CID 162763191

C40H55N8O5SSi — CID 162763191

IUPAC—
SMILESCCn1c2c3c4cc(ccc41)/C(N)=C/SC(C)C[C@H](NC(C)=O)C(=O)N1CCC[Si](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C)CC3)cc1-2
InChIInChI=1S/C40H55N8O5SSi/c1-8-47-32-11-10-26-19-28(32)33-34(37(52-7)35-29(36(33)47)20-27(21-42-35)46-15-13-45(6)14-16-46)40(4,5)23-53-39(51)55-17-9-12-48(44-55)38(50)31(43-25(3)49)18-24(2)54-22-30(26)41/h10-11,19-22,24,31,34,37,44H,8-9,12-18,23,41H2,1-7H3,(H,43,49)/b30-22-/t24?,31-,34?,37-/m0/s1
InChIKeySWNQSQFEKNRNFS-NKMRKISSSA-N
MW788.08 g/mol
LogP5.02
Rot. Bonds4

About CID 162763191

CID 162763191 (PubChem CID 162763191) has the molecular formula C40H55N8O5SSi and a molecular weight of 788.08 g/mol.

Molecular Properties

Compound NameCID 162763191
PubChem CID162763191
Molecular FormulaC40H55N8O5SSi
Molecular Weight788.08 g/mol
Exact Mass787.38
IUPAC Name—
SMILESCCn1c2c3c4cc(ccc41)/C(N)=C/SC(C)C[C@H](NC(C)=O)C(=O)N1CCC[Si](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C)CC3)cc1-2
InChIInChI=1S/C40H55N8O5SSi/c1-8-47-32-11-10-26-19-28(32)33-34(37(52-7)35-29(36(33)47)20-27(21-42-35)46-15-13-45(6)14-16-46)40(4,5)23-53-39(51)55-17-9-12-48(44-55)38(50)31(43-25(3)49)18-24(2)54-22-30(26)41/h10-11,19-22,24,31,34,37,44H,8-9,12-18,23,41H2,1-7H3,(H,43,49)/b30-22-/t24?,31-,34?,37-/m0/s1
InChIKeySWNQSQFEKNRNFS-NKMRKISSSA-N
XLogP5.02
TPSA147.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.08
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(10S,16S,22R)-1'-acetyl-33-ethyl-10-methoxy-12,12-dimethyl-6-(4-methylpiperazin-1-yl)spiro[14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-22,5'-cyclopentene]-15,21-dione
CID 162763493
(10S,16S,22S)-22-amino-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaene-15,21-dione
CID 177220021
3-[(10S,16S,22S)-33-ethyl-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,26,28(32),29-octaen-22-yl]-1-methyl-1-[(3R)-oxolan-3-yl]urea
CID 166144940
(1R)-N-[(2S)-1-[[(10S,16S,22S)-6-(4-cyclopropylpiperazin-1-yl)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-2-carboxamide
CID 177219735
CID 166144718
CID 166144718
(22S,28S)-34-ethyl-22-methoxy-24,24-dimethyl-33-sulfanylidene-26,36-dioxa-1,6,20,32,34-pentazaheptacyclo[26.3.2.15,8.19,13.112,15.014,23.016,21]hexatriaconta-5,7,9(35),10,12,14,16(21),17,19-nonaene-2,27-dione
CID 171516669
trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,17,17-trimethyl-8,14-dioxo-15-oxa-3,4,9,21,27,28-hexazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
CID 162762860
(2S)-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-[(2S)-1-[[(10S,16S,22S)-33-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-25-thia-8,20,33,34,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,24(34),26,28(32),29-nonaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylpiperazine-1-carboxamide
CID 166115297
tert-butyl N-[(10S,16S,22S)-33-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-10-methoxy-12,12-dimethyl-15,21-dioxo-6-piperazin-1-yl-23-pyrrolidin-1-ium-1-ylidene-14,26-dioxa-8,20,33,34,35-pentazaoctacyclo[26.3.1.13,31.116,20.117,19.124,27.02,11.04,9]hexatriaconta-1(31),2,4(9),5,7,24,27(34),28(32),29-nonaen-22-yl]carbamate
CID 176980207
N-[21-ethyl-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),11,19,22(26),23-heptaen-7-yl]-2-methylcyclopropane-1-carboxamide
CID 176804581
CID 171516842
CID 171516842
cis-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-(methoxymethyl)cyclopropane-1-carboxamide
CID 164726615

Frequently Asked Questions

What is the IUPAC name of CID 162763191?
The IUPAC name of CID 162763191 (CID 162763191) is not available.
What is the SMILES notation for CID 162763191?
The canonical SMILES for CID 162763191 is CCn1c2c3c4cc(ccc41)/C(N)=C/SC(C)C[C@H](NC(C)=O)C(=O)N1CCC[Si](N1)C(=O)OCC(C)(C)C3[C@H](OC)c1ncc(N3CCN(C)CC3)cc1-2.
What is the InChIKey of CID 162763191?
The InChIKey is SWNQSQFEKNRNFS-NKMRKISSSA-N. The full InChI is InChI=1S/C40H55N8O5SSi/c1-8-47-32-11-10-26-19-28(32)33-34(37(52-7)35-29(36(33)47)20-27(21-42-35)46-15-13-45(6)14-16-46)40(4,5)23-53-39(51)55-17-9-12-48(44-55)38(50)31(43-25(3)49)18-24(2)54-22-30(26)41/h10-11,19-22,24,31,34,37,44H,8-9,12-18,23,41H2,1-7H3,(H,43,49)/b30-22-/t24?,31-,34?,37-/m0/s1.
What are the key properties of CID 162763191?
CID 162763191 has a molecular weight of 788.08 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162763191 is sourced from PubChem (CID 162763191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).