(4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane

C42H63N5O3 — CID 143737250

About (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane

(4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane (PubChem CID 143737250) has the molecular formula C42H63N5O3 and a molecular weight of 686.00 g/mol. Its IUPAC name is (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane.

Molecular Properties

• Compound Name: (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane
• PubChem CID: 143737250
• Molecular Formula: C42H63N5O3
• Molecular Weight: 686.00 g/mol
• Exact Mass: 685.49
• IUPAC Name: (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane
• SMILES: C=C/C=C(\C=C/C)CC(C(=O)NCCC(CCC)NC)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC1(N)CCC1.CC
• InChI: InChI=1S/C40H57N5O3.C2H6/c1-7-14-30(15-8-2)28-35(38(47)43-26-22-34(42-4)16-9-3)45(6)39(48)36(29-31-20-21-32-17-10-11-18-33(32)27-31)44(5)37(46)19-12-23-40(41)24-13-25-40;1-2/h7-8,10-12,14-15,17-21,27,34-36,42H,1,9,13,16,22-26,28-29,41H2,2-6H3,(H,43,47);1-2H3/b15-8-,19-12+,30-14+
• InChIKey: FNHQUBIEHMCKRW-CIZPQZSBSA-N
• XLogP: 6.86
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.00
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane?

The IUPAC name of (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane (CID 143737250) is (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane.

What is the SMILES notation for (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane?

The canonical SMILES for (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane is C=C/C=C(\C=C/C)CC(C(=O)NCCC(CCC)NC)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC1(N)CCC1.CC.

What is the InChIKey of (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane?

The InChIKey is FNHQUBIEHMCKRW-CIZPQZSBSA-N. The full InChI is InChI=1S/C40H57N5O3.C2H6/c1-7-14-30(15-8-2)28-35(38(47)43-26-22-34(42-4)16-9-3)45(6)39(48)36(29-31-20-21-32-17-10-11-18-33(32)27-31)44(5)37(46)19-12-23-40(41)24-13-25-40;1-2/h7-8,10-12,14-15,17-21,27,34-36,42H,1,9,13,16,22-26,28-29,41H2,2-6H3,(H,43,47);1-2H3/b15-8-,19-12+,30-14+;.

What are the key properties of (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane?

(4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane has a molecular weight of 686.00 g/mol, XLogP of 6.86, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[[2-[[(E)-4-(1-aminocyclobutyl)but-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-[3-(methylamino)hexyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane is sourced from PubChem (CID 143737250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).