[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate

C47H53Cl2N11O6 — CID 137375244

About [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate (PubChem CID 137375244) has the molecular formula C47H53Cl2N11O6 and a molecular weight of 938.92 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate
• PubChem CID: 137375244
• Molecular Formula: C47H53Cl2N11O6
• Molecular Weight: 938.92 g/mol
• Exact Mass: 937.36
• IUPAC Name: [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(N(C)C2CCN(C(=O)OC[C@@H](NC(=O)c3cc(-c4cc(NC(C)C)ncc4Cl)c[nH]3)c3cccc(Cl)c3)CC2)nc1
• InChI: InChI=1S/C47H53Cl2N11O6/c1-7-50-46(64)44-57-56-43(35-19-33(26(2)3)39(61)21-40(35)62)60(44)32-11-12-42(53-23-32)58(6)31-13-15-59(16-14-31)47(65)66-25-38(28-9-8-10-30(48)17-28)55-45(63)37-18-29(22-51-37)34-20-41(54-27(4)5)52-24-36(34)49/h8-12,17-24,26-27,31,38,51,61-62H,7,13-16,25H2,1-6H3,(H,50,64)(H,52,54)(H,55,63)/t38-/m1/s1
• InChIKey: HZUDHAYTKJGVNK-KXQOOQHDSA-N
• XLogP: 8.34
• TPSA: 215.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	938.92
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate?

The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate (CID 137375244) is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate?

The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(N(C)C2CCN(C(=O)OC[C@@H](NC(=O)c3cc(-c4cc(NC(C)C)ncc4Cl)c[nH]3)c3cccc(Cl)c3)CC2)nc1.

What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate?

The InChIKey is HZUDHAYTKJGVNK-KXQOOQHDSA-N. The full InChI is InChI=1S/C47H53Cl2N11O6/c1-7-50-46(64)44-57-56-43(35-19-33(26(2)3)39(61)21-40(35)62)60(44)32-11-12-42(53-23-32)58(6)31-13-15-59(16-14-31)47(65)66-25-38(28-9-8-10-30(48)17-28)55-45(63)37-18-29(22-51-37)34-20-41(54-27(4)5)52-24-36(34)49/h8-12,17-24,26-27,31,38,51,61-62H,7,13-16,25H2,1-6H3,(H,50,64)(H,52,54)(H,55,63)/t38-/m1/s1.

What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate?

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 938.92 g/mol, XLogP of 8.34, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 137375244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).