tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate

C39H48N10O9 — CID 178003260

About tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 178003260) has the molecular formula C39H48N10O9 and a molecular weight of 800.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
• PubChem CID: 178003260
• Molecular Formula: C39H48N10O9
• Molecular Weight: 800.87 g/mol
• Exact Mass: 800.36
• IUPAC Name: tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(OC/C=C/[C@@H]2CCCN2C(=O)OC(C)(C)C)cc(C(N)=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C39H48N10O9/c1-7-48-29(18-23(2)45-48)36(52)44-37-43-27-19-24(34(40)50)22-31(56-6)33(27)47(37)15-9-8-14-42-32-28(49(54)55)20-25(35(41)51)21-30(32)57-17-11-13-26-12-10-16-46(26)38(53)58-39(3,4)5/h8-9,11,13,18-22,26,42H,7,10,12,14-17H2,1-6H3,(H2,40,50)(H2,41,51)(H,43,44,52)/b9-8+,13-11+/t26-/m0/s1
• InChIKey: SCNVTBUWRSNRBJ-GOBSIEFESA-N
• XLogP: 4.93
• TPSA: 254.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.87
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate (CID 178003260) is tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(OC/C=C/[C@@H]2CCCN2C(=O)OC(C)(C)C)cc(C(N)=O)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate?

The InChIKey is SCNVTBUWRSNRBJ-GOBSIEFESA-N. The full InChI is InChI=1S/C39H48N10O9/c1-7-48-29(18-23(2)45-48)36(52)44-37-43-27-19-24(34(40)50)22-31(56-6)33(27)47(37)15-9-8-14-42-32-28(49(54)55)20-25(35(41)51)21-30(32)57-17-11-13-26-12-10-16-46(26)38(53)58-39(3,4)5/h8-9,11,13,18-22,26,42H,7,10,12,14-17H2,1-6H3,(H2,40,50)(H2,41,51)(H,43,44,52)/b9-8+,13-11+/t26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 800.87 g/mol, XLogP of 4.93, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178003260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).