(2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide

C37H55N5O2 — CID 170635117

About (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide

(2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide (PubChem CID 170635117) has the molecular formula C37H55N5O2 and a molecular weight of 601.88 g/mol. Its IUPAC name is (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide.

Molecular Properties

• Compound Name: (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide
• PubChem CID: 170635117
• Molecular Formula: C37H55N5O2
• Molecular Weight: 601.88 g/mol
• Exact Mass: 601.44
• IUPAC Name: (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide
• SMILES: CCC/C=C/C(=C\C(/C=C(CC)/C(=C/N=C(C)C)CCC)=C(C)C)C(=O)Nc1cc(NC(=O)CN2CCCC2C)cnc1C
• InChI: InChI=1S/C37H55N5O2/c1-10-13-14-18-31(21-33(26(4)5)20-30(12-3)32(16-11-2)23-38-27(6)7)37(44)41-35-22-34(24-39-29(35)9)40-36(43)25-42-19-15-17-28(42)8/h14,18,20-24,28H,10-13,15-17,19,25H2,1-9H3,(H,40,43)(H,41,44)/b18-14+,30-20+,31-21+,32-23+
• InChIKey: DUIFCPLZEKTIMM-YTJXRVFJSA-N
• XLogP: 8.87
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.88
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide?

The IUPAC name of (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide (CID 170635117) is (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide.

What is the SMILES notation for (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide?

The canonical SMILES for (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide is CCC/C=C/C(=C\C(/C=C(CC)/C(=C/N=C(C)C)CCC)=C(C)C)C(=O)Nc1cc(NC(=O)CN2CCCC2C)cnc1C.

What is the InChIKey of (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide?

The InChIKey is DUIFCPLZEKTIMM-YTJXRVFJSA-N. The full InChI is InChI=1S/C37H55N5O2/c1-10-13-14-18-31(21-33(26(4)5)20-30(12-3)32(16-11-2)23-38-27(6)7)37(44)41-35-22-34(24-39-29(35)9)40-36(43)25-42-19-15-17-28(42)8/h14,18,20-24,28H,10-13,15-17,19,25H2,1-9H3,(H,40,43)(H,41,44)/b18-14+,30-20+,31-21+,32-23+.

What are the key properties of (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide?

(2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide has a molecular weight of 601.88 g/mol, XLogP of 8.87, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E,7E)-6-ethyl-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-[(E)-pent-1-enyl]-4-propan-2-ylidene-7-[(propan-2-ylideneamino)methylidene]deca-2,5-dienamide is sourced from PubChem (CID 170635117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).