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

C55H63Cl2FN10O7 — CID 137375314

IUPAC[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CCC(CC(=O)OC[C@@H](NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C55H63Cl2FN10O7/c1-6-59-54(73)52-65-64-51(42-24-40(31(2)3)47(69)26-48(42)70)68(52)39-11-10-36(44(58)23-39)29-66-16-14-34(15-17-66)55(74)67-18-12-33(13-19-67)20-50(71)75-30-46(35-8-7-9-38(56)21-35)63-53(72)45-22-37(27-60-45)41-25-49(62-32(4)5)61-28-43(41)57/h7-11,21-28,31-34,46,60,69-70H,6,12-20,29-30H2,1-5H3,(H,59,73)(H,61,62)(H,63,72)/t46-/m1/s1
InChIKeyRNCHPVMOKBWQAS-YACUFSJGSA-N
MW1066.08 g/mol
LogP9.43
Rot. Bonds18

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

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate (PubChem CID 137375314) has the molecular formula C55H63Cl2FN10O7 and a molecular weight of 1066.08 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] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate
PubChem CID137375314
Molecular FormulaC55H63Cl2FN10O7
Molecular Weight1066.08 g/mol
Exact Mass1064.42
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CCC(CC(=O)OC[C@@H](NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C55H63Cl2FN10O7/c1-6-59-54(73)52-65-64-51(42-24-40(31(2)3)47(69)26-48(42)70)68(52)39-11-10-36(44(58)23-39)29-66-16-14-34(15-17-66)55(74)67-18-12-33(13-19-67)20-50(71)75-30-46(35-8-7-9-38(56)21-35)63-53(72)45-22-37(27-60-45)41-25-49(62-32(4)5)61-28-43(41)57/h7-11,21-28,31-34,46,60,69-70H,6,12-20,29-30H2,1-5H3,(H,59,73)(H,61,62)(H,63,72)/t46-/m1/s1
InChIKeyRNCHPVMOKBWQAS-YACUFSJGSA-N
XLogP9.43
TPSA219.93 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.08
LogP ≤ 59.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate with MolForge

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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] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate (CID 137375314) is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate.
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] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CCC(CC(=O)OC[C@@H](NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)CC3)CC2)c(F)c1.
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] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate?
The InChIKey is RNCHPVMOKBWQAS-YACUFSJGSA-N. The full InChI is InChI=1S/C55H63Cl2FN10O7/c1-6-59-54(73)52-65-64-51(42-24-40(31(2)3)47(69)26-48(42)70)68(52)39-11-10-36(44(58)23-39)29-66-16-14-34(15-17-66)55(74)67-18-12-33(13-19-67)20-50(71)75-30-46(35-8-7-9-38(56)21-35)63-53(72)45-22-37(27-60-45)41-25-49(62-32(4)5)61-28-43(41)57/h7-11,21-28,31-34,46,60,69-70H,6,12-20,29-30H2,1-5H3,(H,59,73)(H,61,62)(H,63,72)/t46-/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] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate has a molecular weight of 1066.08 g/mol, XLogP of 9.43, 18 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] 2-[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 137375314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).