[(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate

C75H83Cl5N12O13 — CID 159923688

About [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate

[(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate (PubChem CID 159923688) has the molecular formula C75H83Cl5N12O13 and a molecular weight of 1537.82 g/mol. Its IUPAC name is [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate.

Molecular Properties

• Compound Name: [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate
• PubChem CID: 159923688
• Molecular Formula: C75H83Cl5N12O13
• Molecular Weight: 1537.82 g/mol
• Exact Mass: 1534.46
• IUPAC Name: [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate
• SMILES: CC(=O)OCOC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1.CC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1COC(C)=O)c1cccc(C)c1.COCC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1
• InChI: InChI=1S/C27H31ClN4O5.2C24H26Cl2N4O4/c1-16(2)30-26-11-22(23(28)12-29-26)21-10-25(32(13-21)15-37-19(5)34)27(35)31-24(14-36-18(4)33)20-8-6-7-17(3)9-20;1-14(2)29-22-9-18(19(26)11-28-22)16-8-20(27-10-16)24(32)30-21(12-34-23(31)13-33-3)15-5-4-6-17(25)7-15;1-14(2)29-23-9-19(20(26)11-28-23)17-8-21(27-10-17)24(32)30-22(12-33-13-34-15(3)31)16-5-4-6-18(25)7-16/h6-13,16,24H,14-15H2,1-5H3,(H,29,30)(H,31,35);4-11,14,21,27H,12-13H2,1-3H3,(H,28,29)(H,30,32);4-11,14,22,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t24-;21-;22-/m111/s1
• InChIKey: NYSVMMPZQUUMOH-ZIALBLTLSA-N
• XLogP: 14.96
• TPSA: 322.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1537.82
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?

The IUPAC name of [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate (CID 159923688) is [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate.

What is the SMILES notation for [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?

The canonical SMILES for [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate is CC(=O)OCOC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)c[nH]1)c1cccc(Cl)c1.CC(=O)OC[C@@H](NC(=O)c1cc(-c2cc(NC(C)C)ncc2Cl)cn1COC(C)=O)c1cccc(C)c1.COCC(=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-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?

The InChIKey is NYSVMMPZQUUMOH-ZIALBLTLSA-N. The full InChI is InChI=1S/C27H31ClN4O5.2C24H26Cl2N4O4/c1-16(2)30-26-11-22(23(28)12-29-26)21-10-25(32(13-21)15-37-19(5)34)27(35)31-24(14-36-18(4)33)20-8-6-7-17(3)9-20;1-14(2)29-22-9-18(19(26)11-28-22)16-8-20(27-10-16)24(32)30-21(12-34-23(31)13-33-3)15-5-4-6-17(25)7-15;1-14(2)29-23-9-19(20(26)11-28-23)17-8-21(27-10-17)24(32)30-22(12-33-13-34-15(3)31)16-5-4-6-18(25)7-16/h6-13,16,24H,14-15H2,1-5H3,(H,29,30)(H,31,35);4-11,14,21,27H,12-13H2,1-3H3,(H,28,29)(H,30,32);4-11,14,22,27H,12-13H2,1-3H3,(H,28,29)(H,30,32)/t24-;21-;22-/m111/s1.

What are the key properties of [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate?

[(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate has a molecular weight of 1537.82 g/mol, XLogP of 14.96, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[1-(acetyloxymethyl)-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]pyrrole-2-carbonyl]amino]-2-(3-methylphenyl)ethyl] acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethoxy]methyl acetate;[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methoxyacetate is sourced from PubChem (CID 159923688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).