2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)

C45H83N9O11 — CID 142114501

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)

2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene) (PubChem CID 142114501) has the molecular formula C45H83N9O11 and a molecular weight of 926.21 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene).

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)
• PubChem CID: 142114501
• Molecular Formula: C45H83N9O11
• Molecular Weight: 926.21 g/mol
• Exact Mass: 925.62
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)
• SMILES: C=CCC.C=CCC.CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(C)N)C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O)C(C)CC
• InChI: InChI=1S/C37H67N9O11.2C4H8/c1-12-19(7)28(43-25(48)15-39-32(51)22(10)41-31(50)21(9)38)34(53)40-16-26(49)44-29(20(8)13-2)35(54)42-24(14-17(3)4)33(52)46-30(23(11)47)36(55)45-27(18(5)6)37(56)57;2*1-3-4-2/h17-24,27-30,47H,12-16,38H2,1-11H3,(H,39,51)(H,40,53)(H,41,50)(H,42,54)(H,43,48)(H,44,49)(H,45,55)(H,46,52)(H,56,57);2*3H,1,4H2,2H3
• InChIKey: GMUSPGQDSHWFQS-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 316.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.21
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene) (CID 142114501) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene).

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene) is C=CCC.C=CCC.CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(C)N)C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O)C(C)CC.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)?

The InChIKey is GMUSPGQDSHWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67N9O11.2C4H8/c1-12-19(7)28(43-25(48)15-39-32(51)22(10)41-31(50)21(9)38)34(53)40-16-26(49)44-29(20(8)13-2)35(54)42-24(14-17(3)4)33(52)46-30(23(11)47)36(55)45-27(18(5)6)37(56)57;2*1-3-4-2/h17-24,27-30,47H,12-16,38H2,1-11H3,(H,39,51)(H,40,53)(H,41,50)(H,42,54)(H,43,48)(H,44,49)(H,45,55)(H,46,52)(H,56,57);2*3H,1,4H2,2H3.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)?

2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene) has a molecular weight of 926.21 g/mol, XLogP of 0.92, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene) is sourced from PubChem (CID 142114501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).