tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

C36H47N7O10 — CID 76708767

About tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 76708767) has the molecular formula C36H47N7O10 and a molecular weight of 737.81 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 76708767
• Molecular Formula: C36H47N7O10
• Molecular Weight: 737.81 g/mol
• Exact Mass: 737.34
• IUPAC Name: tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)N2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C36H47N7O10/c1-35(2,3)52-33(46)40-17-7-9-27(40)31(44)38-25-13-11-21(19-29(25)42(48)49)23-15-16-24(37-23)22-12-14-26(30(20-22)43(50)51)39-32(45)28-10-8-18-41(28)34(47)53-36(4,5)6/h11-14,19-20,23-24,27-28,37H,7-10,15-18H2,1-6H3,(H,38,44)(H,39,45)
• InChIKey: LDIAXDMGBIVLIC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 215.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.81
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 76708767) is tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)N2)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is LDIAXDMGBIVLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O10/c1-35(2,3)52-33(46)40-17-7-9-27(40)31(44)38-25-13-11-21(19-29(25)42(48)49)23-15-16-24(37-23)22-12-14-26(30(20-22)43(50)51)39-32(45)28-10-8-18-41(28)34(47)53-36(4,5)6/h11-14,19-20,23-24,27-28,37H,7-10,15-18H2,1-6H3,(H,38,44)(H,39,45).

What are the key properties of tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 737.81 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).