1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate

C31H37Cl2N5O5 — CID 137375209

About 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate (PubChem CID 137375209) has the molecular formula C31H37Cl2N5O5 and a molecular weight of 630.57 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate
• PubChem CID: 137375209
• Molecular Formula: C31H37Cl2N5O5
• Molecular Weight: 630.57 g/mol
• Exact Mass: 629.22
• IUPAC Name: 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate
• SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)NC(COC(=O)C3CCN(C(=O)OC(C)(C)C)C3)c3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C31H37Cl2N5O5/c1-18(2)36-27-13-23(24(33)15-35-27)21-12-25(34-14-21)28(39)37-26(19-7-6-8-22(32)11-19)17-42-29(40)20-9-10-38(16-20)30(41)43-31(3,4)5/h6-8,11-15,18,20,26,34H,9-10,16-17H2,1-5H3,(H,35,36)(H,37,39)
• InChIKey: DYOCXGMTGIDZOY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate (CID 137375209) is 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate is CC(C)Nc1cc(-c2c[nH]c(C(=O)NC(COC(=O)C3CCN(C(=O)OC(C)(C)C)C3)c3cccc(Cl)c3)c2)c(Cl)cn1.

What is the InChIKey of 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate?

The InChIKey is DYOCXGMTGIDZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N5O5/c1-18(2)36-27-13-23(24(33)15-35-27)21-12-25(34-14-21)28(39)37-26(19-7-6-8-22(32)11-19)17-42-29(40)20-9-10-38(16-20)30(41)43-31(3,4)5/h6-8,11-15,18,20,26,34H,9-10,16-17H2,1-5H3,(H,35,36)(H,37,39).

What are the key properties of 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate has a molecular weight of 630.57 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 137375209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).