CID 158872673

C80H98Br4N16O14S15 — CID 158872673

IUPAC—
SMILESCC(=O)c1cn(CC(=O)N[C@H](C(=O)Nc2cccc(Br)n2)[C@@H](C)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@H](O)[C@H](N)C(=O)Nc1cccc(Br)n1.C[C@H](C(=O)Nc1cccc(Br)n1)[C@@H](C)OC(C)(C)C.C[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H25BrN6O4.C17H15N3O3.C14H21BrN2O2.C9H12BrN3O2.C9H18O3.C5H5BrN2.S5.S4.S3.S2.H2S/c1-14(34)20-12-33(21-8-7-17(9-19(20)21)18-10-28-16(3)29-11-18)13-24(36)32-25(15(2)35)26(37)31-23-6-4-5-22(27)30-23;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-9(10(2)19-14(3,4)5)13(18)17-12-8-6-7-11(15)16-12;1-5(14)8(11)9(15)13-7-4-2-3-6(10)12-7;1-6(8(10)11)7(2)12-9(3,4)5;6-4-2-1-3-5(7)8-4;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-12,15,25,35H,13H2,1-3H3,(H,32,36)(H,30,31,37);3-8H,9H2,1-2H3,(H,22,23);6-10H,1-5H3,(H,16,17,18);2-5,8,14H,11H2,1H3,(H,12,13,15);6-7H,1-5H3,(H,10,11);1-3H,(H2,7,8);;;;;1H2/t15-,25+;;9-,10+;5-,8+;6-,7+;;;;;;/m1.010....../s1
InChIKeyJCARHMAWKQCPPG-IDTFRTTKSA-N
MW2308.38 g/mol
LogP13.49
Rot. Bonds22

About CID 158872673

CID 158872673 (PubChem CID 158872673) has the molecular formula C80H98Br4N16O14S15 and a molecular weight of 2308.38 g/mol.

Molecular Properties

Compound NameCID 158872673
PubChem CID158872673
Molecular FormulaC80H98Br4N16O14S15
Molecular Weight2308.38 g/mol
Exact Mass2302.00
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)N[C@H](C(=O)Nc2cccc(Br)n2)[C@@H](C)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@H](O)[C@H](N)C(=O)Nc1cccc(Br)n1.C[C@H](C(=O)Nc1cccc(Br)n1)[C@@H](C)OC(C)(C)C.C[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H25BrN6O4.C17H15N3O3.C14H21BrN2O2.C9H12BrN3O2.C9H18O3.C5H5BrN2.S5.S4.S3.S2.H2S/c1-14(34)20-12-33(21-8-7-17(9-19(20)21)18-10-28-16(3)29-11-18)13-24(36)32-25(15(2)35)26(37)31-23-6-4-5-22(27)30-23;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-9(10(2)19-14(3,4)5)13(18)17-12-8-6-7-11(15)16-12;1-5(14)8(11)9(15)13-7-4-2-3-6(10)12-7;1-6(8(10)11)7(2)12-9(3,4)5;6-4-2-1-3-5(7)8-4;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-12,15,25,35H,13H2,1-3H3,(H,32,36)(H,30,31,37);3-8H,9H2,1-2H3,(H,22,23);6-10H,1-5H3,(H,16,17,18);2-5,8,14H,11H2,1H3,(H,12,13,15);6-7H,1-5H3,(H,10,11);1-3H,(H2,7,8);;;;;1H2/t15-,25+;;9-,10+;5-,8+;6-,7+;;;;;;/m1.010....../s1
InChIKeyJCARHMAWKQCPPG-IDTFRTTKSA-N
XLogP13.49
TPSA449.08 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002308.38
LogP ≤ 513.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze CID 158872673 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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118323588
CID 167565160
CID 167565160
[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
CID 139313778
CID 157418870
CID 157418870
methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
CID 169052584
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 158704505
(2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide
CID 126623740
CID 159219985
CID 159219985
CID 161419303
CID 161419303
(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175776791
2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
CID 126643069
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169052545

Frequently Asked Questions

What is the IUPAC name of CID 158872673?
The IUPAC name of CID 158872673 (CID 158872673) is not available.
What is the SMILES notation for CID 158872673?
The canonical SMILES for CID 158872673 is CC(=O)c1cn(CC(=O)N[C@H](C(=O)Nc2cccc(Br)n2)[C@@H](C)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@H](O)[C@H](N)C(=O)Nc1cccc(Br)n1.C[C@H](C(=O)Nc1cccc(Br)n1)[C@@H](C)OC(C)(C)C.C[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 158872673?
The InChIKey is JCARHMAWKQCPPG-IDTFRTTKSA-N. The full InChI is InChI=1S/C26H25BrN6O4.C17H15N3O3.C14H21BrN2O2.C9H12BrN3O2.C9H18O3.C5H5BrN2.S5.S4.S3.S2.H2S/c1-14(34)20-12-33(21-8-7-17(9-19(20)21)18-10-28-16(3)29-11-18)13-24(36)32-25(15(2)35)26(37)31-23-6-4-5-22(27)30-23;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-9(10(2)19-14(3,4)5)13(18)17-12-8-6-7-11(15)16-12;1-5(14)8(11)9(15)13-7-4-2-3-6(10)12-7;1-6(8(10)11)7(2)12-9(3,4)5;6-4-2-1-3-5(7)8-4;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-12,15,25,35H,13H2,1-3H3,(H,32,36)(H,30,31,37);3-8H,9H2,1-2H3,(H,22,23);6-10H,1-5H3,(H,16,17,18);2-5,8,14H,11H2,1H3,(H,12,13,15);6-7H,1-5H3,(H,10,11);1-3H,(H2,7,8);;;;;1H2/t15-,25+;;9-,10+;5-,8+;6-,7+;;;;;;/m1.010....../s1.
What are the key properties of CID 158872673?
CID 158872673 has a molecular weight of 2308.38 g/mol, XLogP of 13.49, 22 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158872673 is sourced from PubChem (CID 158872673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).