prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate

C35H57N7O14 — CID 59065002

About prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate

prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate (PubChem CID 59065002) has the molecular formula C35H57N7O14 and a molecular weight of 799.88 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate
• PubChem CID: 59065002
• Molecular Formula: C35H57N7O14
• Molecular Weight: 799.88 g/mol
• Exact Mass: 799.40
• IUPAC Name: prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate
• SMILES: C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(CC(=O)OC)NC(=O)C(C)NC(=O)C(CC(=O)OC)NC(=O)C(C)CCCNC
• InChI: InChI=1S/C35H57N7O14/c1-9-15-56-35(52)23(13-12-21(3)43)40-34(51)26(19-53-6)39-27(44)18-37-32(49)24(16-28(45)54-7)42-31(48)22(4)38-33(50)25(17-29(46)55-8)41-30(47)20(2)11-10-14-36-5/h9,20,22-26,36H,1,10-19H2,2-8H3,(H,37,49)(H,38,50)(H,39,44)(H,40,51)(H,41,47)(H,42,48)
• InChIKey: LNZFJYCXDMWPQT-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 291.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.88
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate?

The IUPAC name of prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate (CID 59065002) is prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate.

What is the SMILES notation for prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate?

The canonical SMILES for prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate is C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(CC(=O)OC)NC(=O)C(C)NC(=O)C(CC(=O)OC)NC(=O)C(C)CCCNC.

What is the InChIKey of prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate?

The InChIKey is LNZFJYCXDMWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N7O14/c1-9-15-56-35(52)23(13-12-21(3)43)40-34(51)26(19-53-6)39-27(44)18-37-32(49)24(16-28(45)54-7)42-31(48)22(4)38-33(50)25(17-29(46)55-8)41-30(47)20(2)11-10-14-36-5/h9,20,22-26,36H,1,10-19H2,2-8H3,(H,37,49)(H,38,50)(H,39,44)(H,40,51)(H,41,47)(H,42,48).

What are the key properties of prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate?

prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate has a molecular weight of 799.88 g/mol, XLogP of -2.95, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[3-methoxy-2-[[2-[[4-methoxy-2-[2-[[4-methoxy-2-[[2-methyl-5-(methylamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 59065002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).