tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

C54H65N8O9- — CID 163599831

About tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 163599831) has the molecular formula C54H65N8O9- and a molecular weight of 970.16 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 163599831
• Molecular Formula: C54H65N8O9-
• Molecular Weight: 970.16 g/mol
• Exact Mass: 969.49
• IUPAC Name: tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: C=Nc1cc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)N2c2ccc(N3CCC(c4ccccc4)CC3)cc2)ccc1N([O-])C(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H65N8O9/c1-53(2,3)70-51(65)58-29-11-15-46(58)49(63)56-41-23-17-38(34-48(41)62(68)69)44-26-25-43(60(44)40-21-19-39(20-22-40)57-31-27-36(28-32-57)35-13-9-8-10-14-35)37-18-24-45(42(33-37)55-7)61(67)50(64)47-16-12-30-59(47)52(66)71-54(4,5)6/h8-10,13-14,17-24,33-34,36,43-44,46-47H,7,11-12,15-16,25-32H2,1-6H3,(H,56,63)/q-1/t43-,44-,46+,47?/m1/s1
• InChIKey: XINFRTLRPZKVDA-DBNOKEGUSA-N
• XLogP: 10.96
• TPSA: 193.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.16
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 163599831) is tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is C=Nc1cc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)N2c2ccc(N3CCC(c4ccccc4)CC3)cc2)ccc1N([O-])C(=O)C1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is XINFRTLRPZKVDA-DBNOKEGUSA-N. The full InChI is InChI=1S/C54H65N8O9/c1-53(2,3)70-51(65)58-29-11-15-46(58)49(63)56-41-23-17-38(34-48(41)62(68)69)44-26-25-43(60(44)40-21-19-39(20-22-40)57-31-27-36(28-32-57)35-13-9-8-10-14-35)37-18-24-45(42(33-37)55-7)61(67)50(64)47-16-12-30-59(47)52(66)71-54(4,5)6/h8-10,13-14,17-24,33-34,36,43-44,46-47H,7,11-12,15-16,25-32H2,1-6H3,(H,56,63)/q-1/t43-,44-,46+,47?/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 970.16 g/mol, XLogP of 10.96, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163599831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).