[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate

C116H129Cl10N21O20P2 — CID 157359658

About [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate (PubChem CID 157359658) has the molecular formula C116H129Cl10N21O20P2 and a molecular weight of 2553.91 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]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate.

Molecular Properties

• Compound Name: [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate
• PubChem CID: 157359658
• Molecular Formula: C116H129Cl10N21O20P2
• Molecular Weight: 2553.91 g/mol
• Exact Mass: 2547.61
• IUPAC Name: [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate
• SMILES: CC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COCOP(=O)(O)O)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COP(=O)(O)O)c3cccc(Cl)c3)c2)c(Cl)cn1.CCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1
• InChI: InChI=1S/C26H31Cl2N5O3.C24H26Cl2N4O3.C23H24Cl2N4O3.C22H25Cl2N4O6P.C21H23Cl2N4O5P/c1-14(2)24(29)26(35)36-13-22(16-6-5-7-18(27)8-16)33-25(34)21-9-17(11-30-21)19-10-23(32-15(3)4)31-12-20(19)28;1-4-23(31)33-13-21(15-6-5-7-17(25)8-15)30-24(32)20-9-16(11-27-20)18-10-22(29-14(2)3)28-12-19(18)26;1-13(2)28-22-9-18(19(25)11-27-22)16-8-20(26-10-16)23(31)29-21(12-32-14(3)30)15-5-4-6-17(24)7-15;1-13(2)27-21-8-17(18(24)10-26-21)15-7-19(25-9-15)22(29)28-20(11-33-12-34-35(30,31)32)14-4-3-5-16(23)6-14;1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(28)27-19(11-32-33(29,30)31)13-4-3-5-15(22)6-13/h5-12,14-15,22,24,30H,13,29H2,1-4H3,(H,31,32)(H,33,34);5-12,14,21,27H,4,13H2,1-3H3,(H,28,29)(H,30,32);4-11,13,21,26H,12H2,1-3H3,(H,27,28)(H,29,31);3-10,13,20,25H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H2,30,31,32);3-10,12,19,24H,11H2,1-2H3,(H,25,26)(H,27,28)(H2,29,30,31)/t22-,24+;2*21-;20-;19-/m11111/s1
• InChIKey: BIMIJVQTRNMHSE-FVQPZZCNSA-N
• XLogP: 25.61
• TPSA: 596.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2553.91
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate?

The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate (CID 157359658) is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate.

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]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate?

The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate is CC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COCOP(=O)(O)O)c3cccc(Cl)c3)c2)c(Cl)cn1.CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COP(=O)(O)O)c3cccc(Cl)c3)c2)c(Cl)cn1.CCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)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]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate?

The InChIKey is BIMIJVQTRNMHSE-FVQPZZCNSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3.C24H26Cl2N4O3.C23H24Cl2N4O3.C22H25Cl2N4O6P.C21H23Cl2N4O5P/c1-14(2)24(29)26(35)36-13-22(16-6-5-7-18(27)8-16)33-25(34)21-9-17(11-30-21)19-10-23(32-15(3)4)31-12-20(19)28;1-4-23(31)33-13-21(15-6-5-7-17(25)8-15)30-24(32)20-9-16(11-27-20)18-10-22(29-14(2)3)28-12-19(18)26;1-13(2)28-22-9-18(19(25)11-27-22)16-8-20(26-10-16)23(31)29-21(12-32-14(3)30)15-5-4-6-17(24)7-15;1-13(2)27-21-8-17(18(24)10-26-21)15-7-19(25-9-15)22(29)28-20(11-33-12-34-35(30,31)32)14-4-3-5-16(23)6-14;1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(28)27-19(11-32-33(29,30)31)13-4-3-5-15(22)6-13/h5-12,14-15,22,24,30H,13,29H2,1-4H3,(H,31,32)(H,33,34);5-12,14,21,27H,4,13H2,1-3H3,(H,28,29)(H,30,32);4-11,13,21,26H,12H2,1-3H3,(H,27,28)(H,29,31);3-10,13,20,25H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H2,30,31,32);3-10,12,19,24H,11H2,1-2H3,(H,25,26)(H,27,28)(H2,29,30,31)/t22-,24+;2*21-;20-;19-/m11111/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]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate?

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate has a molecular weight of 2553.91 g/mol, XLogP of 25.61, 47 rotatable bonds, 20 hydrogen bond donors, and 27 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]ethoxy]methyl dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] propanoate is sourced from PubChem (CID 157359658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).