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

C39H50N10O7 — CID 178003120

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

tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 178003120) has the molecular formula C39H50N10O7 and a molecular weight of 770.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
• PubChem CID: 178003120
• Molecular Formula: C39H50N10O7
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.39
• IUPAC Name: tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OC/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H50N10O7/c1-7-49-29(18-23(2)46-49)36(52)45-37-44-28-20-25(35(42)51)22-31(54-6)33(28)48(37)15-9-8-14-43-32-27(40)19-24(34(41)50)21-30(32)55-17-11-13-26-12-10-16-47(26)38(53)56-39(3,4)5/h8-9,11,13,18-22,26,43H,7,10,12,14-17,40H2,1-6H3,(H2,41,50)(H2,42,51)(H,44,45,52)/b9-8+,13-11+/t26-/m0/s1
• InChIKey: NDZSAYNZNQXDDE-GOBSIEFESA-N
• XLogP: 4.60
• TPSA: 236.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate (CID 178003120) is tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OC/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C.

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

The InChIKey is NDZSAYNZNQXDDE-GOBSIEFESA-N. The full InChI is InChI=1S/C39H50N10O7/c1-7-49-29(18-23(2)46-49)36(52)45-37-44-28-20-25(35(42)51)22-31(54-6)33(28)48(37)15-9-8-14-43-32-27(40)19-24(34(41)50)21-30(32)55-17-11-13-26-12-10-16-47(26)38(53)56-39(3,4)5/h8-9,11,13,18-22,26,43H,7,10,12,14-17,40H2,1-6H3,(H2,41,50)(H2,42,51)(H,44,45,52)/b9-8+,13-11+/t26-/m0/s1.

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

tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 770.89 g/mol, XLogP of 4.60, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178003120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).