N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C42H48N14O7 — CID 171561637

About N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 171561637) has the molecular formula C42H48N14O7 and a molecular weight of 860.94 g/mol. Its IUPAC name is N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 171561637
• Molecular Formula: C42H48N14O7
• Molecular Weight: 860.94 g/mol
• Exact Mass: 860.38
• IUPAC Name: N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(N)cn3)c21
• InChI: InChI=1S/C42H48N14O7/c1-6-28-36(63-24(4)49-28)40(60)53-42-51-30-18-26(38(46)58)20-33(62-15-11-10-12-54-22-27(44)21-48-54)35(30)56(42)14-9-8-13-55-34-29(17-25(37(45)57)19-32(34)61-5)50-41(55)52-39(59)31(47-7-2)16-23(3)43/h8-11,16-22H,6-7,12-15,43-44H2,1-5H3,(H2,45,57)(H2,46,58)(H,50,52,59)(H,51,53,60)/b9-8+,11-10+,23-16-,47-31+
• InChIKey: FAWKGUVFDVDMIO-PVNDJROBSA-N
• XLogP: 3.64
• TPSA: 306.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.94
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 171561637) is N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(N)cn3)c21.

What is the InChIKey of N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is FAWKGUVFDVDMIO-PVNDJROBSA-N. The full InChI is InChI=1S/C42H48N14O7/c1-6-28-36(63-24(4)49-28)40(60)53-42-51-30-18-26(38(46)58)20-33(62-15-11-10-12-54-22-27(44)21-48-54)35(30)56(42)14-9-8-13-55-34-29(17-25(37(45)57)19-32(34)61-5)50-41(55)52-39(59)31(47-7-2)16-23(3)43/h8-11,16-22H,6-7,12-15,43-44H2,1-5H3,(H2,45,57)(H2,46,58)(H,50,52,59)(H,51,53,60)/b9-8+,11-10+,23-16-,47-31+.

What are the key properties of N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 860.94 g/mol, XLogP of 3.64, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 171561637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).