1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol

C46H52Cl4N10O9 — CID 161084712

About 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol

1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol (PubChem CID 161084712) has the molecular formula C46H52Cl4N10O9 and a molecular weight of 1030.79 g/mol. Its IUPAC name is 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol.

Molecular Properties

• Compound Name: 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol
• PubChem CID: 161084712
• Molecular Formula: C46H52Cl4N10O9
• Molecular Weight: 1030.79 g/mol
• Exact Mass: 1028.27
• IUPAC Name: 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol
• SMILES: C[C@@H](CO)NC(=O)c1cn(CCCCc2ccc([N+](=O)[O-])c(N)n2)cc1-c1ccc(Cl)cc1Cl.C[C@H](N)CO.Nc1nc(CCCCn2cc(C(=O)O)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H25Cl2N5O4.C20H18Cl2N4O4.C3H9NO/c1-14(13-31)27-23(32)19-12-29(11-18(19)17-7-5-15(24)10-20(17)25)9-3-2-4-16-6-8-21(30(33)34)22(26)28-16;21-12-4-6-14(17(22)9-12)15-10-25(11-16(15)20(27)28)8-2-1-3-13-5-7-18(26(29)30)19(23)24-13;1-3(4)2-5/h5-8,10-12,14,31H,2-4,9,13H2,1H3,(H2,26,28)(H,27,32);4-7,9-11H,1-3,8H2,(H2,23,24)(H,27,28);3,5H,2,4H2,1H3/t14-;;3-/m0.0/s1
• InChIKey: UGIURKSUFAZGCR-SVBVHJBASA-N
• XLogP: 8.88
• TPSA: 306.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1030.79
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol?

The IUPAC name of 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol (CID 161084712) is 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol.

What is the SMILES notation for 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol?

The canonical SMILES for 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol is C[C@@H](CO)NC(=O)c1cn(CCCCc2ccc([N+](=O)[O-])c(N)n2)cc1-c1ccc(Cl)cc1Cl.C[C@H](N)CO.Nc1nc(CCCCn2cc(C(=O)O)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol?

The InChIKey is UGIURKSUFAZGCR-SVBVHJBASA-N. The full InChI is InChI=1S/C23H25Cl2N5O4.C20H18Cl2N4O4.C3H9NO/c1-14(13-31)27-23(32)19-12-29(11-18(19)17-7-5-15(24)10-20(17)25)9-3-2-4-16-6-8-21(30(33)34)22(26)28-16;21-12-4-6-14(17(22)9-12)15-10-25(11-16(15)20(27)28)8-2-1-3-13-5-7-18(26(29)30)19(23)24-13;1-3(4)2-5/h5-8,10-12,14,31H,2-4,9,13H2,1H3,(H2,26,28)(H,27,32);4-7,9-11H,1-3,8H2,(H2,23,24)(H,27,28);3,5H,2,4H2,1H3/t14-;;3-/m0.0/s1.

What are the key properties of 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol?

1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol has a molecular weight of 1030.79 g/mol, XLogP of 8.88, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-3-carboxamide;1-[4-(6-amino-5-nitro-2-pyridinyl)butyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylic acid;(2S)-2-aminopropan-1-ol is sourced from PubChem (CID 161084712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).