methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate

C45H56N14O9 — CID 171430705

About methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate

methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate (PubChem CID 171430705) has the molecular formula C45H56N14O9 and a molecular weight of 937.03 g/mol. Its IUPAC name is methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate
• PubChem CID: 171430705
• Molecular Formula: C45H56N14O9
• Molecular Weight: 937.03 g/mol
• Exact Mass: 936.44
• IUPAC Name: methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)[C@@H](N)CCC(=O)OC)c21
• InChI: InChI=1S/C45H56N14O9/c1-8-58-32(19-25(3)53-58)41(63)51-44-49-30-21-27(39(47)61)23-34(66-6)37(30)56(44)16-10-11-17-57-38-31(50-45(57)52-42(64)33-20-26(4)54-59(33)9-2)22-28(40(48)62)24-35(38)68-18-12-15-55(5)43(65)29(46)13-14-36(60)67-7/h10-11,19-24,29H,8-9,12-18,46H2,1-7H3,(H2,47,61)(H2,48,62)(H,49,51,63)(H,50,52,64)/b11-10+/t29-/m0/s1
• InChIKey: OQPJKZHXLWYZBX-NEDUETKASA-N
• XLogP: 2.91
• TPSA: 306.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.03
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate?

The IUPAC name of methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate (CID 171430705) is methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate.

What is the SMILES notation for methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate?

The canonical SMILES for methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)[C@@H](N)CCC(=O)OC)c21.

What is the InChIKey of methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate?

The InChIKey is OQPJKZHXLWYZBX-NEDUETKASA-N. The full InChI is InChI=1S/C45H56N14O9/c1-8-58-32(19-25(3)53-58)41(63)51-44-49-30-21-27(39(47)61)23-34(66-6)37(30)56(44)16-10-11-17-57-38-31(50-45(57)52-42(64)33-20-26(4)54-59(33)9-2)22-28(40(48)62)24-35(38)68-18-12-15-55(5)43(65)29(46)13-14-36(60)67-7/h10-11,19-24,29H,8-9,12-18,46H2,1-7H3,(H2,47,61)(H2,48,62)(H,49,51,63)(H,50,52,64)/b11-10+/t29-/m0/s1.

What are the key properties of methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate?

methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate has a molecular weight of 937.03 g/mol, XLogP of 2.91, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-amino-5-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl-methylamino]-5-oxopentanoate is sourced from PubChem (CID 171430705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).