CID 159282439

C50H53N3O7S2 — CID 159282439

IUPAC—
SMILESC.C.CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.O=C(O)c1cc2ccccc2o1.OCCc1cc2ccccc2o1.S=S
InChIInChI=1S/C29H29N3O2.C10H10O2.C9H6O3.2CH4.S2/c1-20(21-9-3-2-4-10-21)32-29(33)27(18-23-19-31-26-13-7-6-12-25(23)26)30-16-15-24-17-22-11-5-8-14-28(22)34-24;11-6-5-9-7-8-3-1-2-4-10(8)12-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8;;;1-2/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);1-4,7,11H,5-6H2;1-5H,(H,10,11);2*1H4;
InChIKeyKZCAAMCWLCCYPB-UHFFFAOYSA-N
MW872.12 g/mol
LogP10.90
Rot. Bonds12

About CID 159282439

CID 159282439 (PubChem CID 159282439) has the molecular formula C50H53N3O7S2 and a molecular weight of 872.12 g/mol.

Molecular Properties

Compound NameCID 159282439
PubChem CID159282439
Molecular FormulaC50H53N3O7S2
Molecular Weight872.12 g/mol
Exact Mass871.33
IUPAC Name—
SMILESC.C.CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.O=C(O)c1cc2ccccc2o1.OCCc1cc2ccccc2o1.S=S
InChIInChI=1S/C29H29N3O2.C10H10O2.C9H6O3.2CH4.S2/c1-20(21-9-3-2-4-10-21)32-29(33)27(18-23-19-31-26-13-7-6-12-25(23)26)30-16-15-24-17-22-11-5-8-14-28(22)34-24;11-6-5-9-7-8-3-1-2-4-10(8)12-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8;;;1-2/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);1-4,7,11H,5-6H2;1-5H,(H,10,11);2*1H4;
InChIKeyKZCAAMCWLCCYPB-UHFFFAOYSA-N
XLogP10.90
TPSA153.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.12
LogP ≤ 510.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen
CID 159172090
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 57149915
2-(1-benzofuran-2-ylmethylamino)-N-[1-(4-chlorophenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 18409526
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 10205272
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
2-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-3-(1H-indol-3-yl)propanamide
CID 18409629
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-(quinolin-3-ylmethyl)propanamide
CID 18409865
(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 54408576
2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide
CID 18409844
3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[(2-propyl-4-pyrrol-1-yl-1H-imidazol-5-yl)methylamino]propanamide
CID 18409557
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465

Frequently Asked Questions

What is the IUPAC name of CID 159282439?
The IUPAC name of CID 159282439 (CID 159282439) is not available.
What is the SMILES notation for CID 159282439?
The canonical SMILES for CID 159282439 is C.C.CC(NC(=O)C(Cc1c[nH]c2ccccc12)NCCc1cc2ccccc2o1)c1ccccc1.O=C(O)c1cc2ccccc2o1.OCCc1cc2ccccc2o1.S=S.
What is the InChIKey of CID 159282439?
The InChIKey is KZCAAMCWLCCYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2.C10H10O2.C9H6O3.2CH4.S2/c1-20(21-9-3-2-4-10-21)32-29(33)27(18-23-19-31-26-13-7-6-12-25(23)26)30-16-15-24-17-22-11-5-8-14-28(22)34-24;11-6-5-9-7-8-3-1-2-4-10(8)12-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8;;;1-2/h2-14,17,19-20,27,30-31H,15-16,18H2,1H3,(H,32,33);1-4,7,11H,5-6H2;1-5H,(H,10,11);2*1H4;.
What are the key properties of CID 159282439?
CID 159282439 has a molecular weight of 872.12 g/mol, XLogP of 10.90, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159282439 is sourced from PubChem (CID 159282439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).