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

C34H56N8O14 — CID 59065020

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

prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 59065020) has the molecular formula C34H56N8O14 and a molecular weight of 800.86 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate
• PubChem CID: 59065020
• Molecular Formula: C34H56N8O14
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.39
• IUPAC Name: prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]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(N)CCCNC
• InChI: InChI=1S/C34H56N8O14/c1-8-14-56-34(52)22(12-11-19(2)43)40-33(51)25(18-53-5)39-26(44)17-37-31(49)23(15-27(45)54-6)41-29(47)20(3)38-32(50)24(16-28(46)55-7)42-30(48)21(35)10-9-13-36-4/h8,20-25,36H,1,9-18,35H2,2-7H3,(H,37,49)(H,38,50)(H,39,44)(H,40,51)(H,41,47)(H,42,48)
• InChIKey: RLCMQHOWFDCVGL-UHFFFAOYSA-N
• XLogP: -4.26
• TPSA: 317.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?

The IUPAC name of prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate (CID 59065020) is prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate.

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

The canonical SMILES for prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]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(N)CCCNC.

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

The InChIKey is RLCMQHOWFDCVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N8O14/c1-8-14-56-34(52)22(12-11-19(2)43)40-33(51)25(18-53-5)39-26(44)17-37-31(49)23(15-27(45)54-6)41-29(47)20(3)38-32(50)24(16-28(46)55-7)42-30(48)21(35)10-9-13-36-4/h8,20-25,36H,1,9-18,35H2,2-7H3,(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-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate?

prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 800.86 g/mol, XLogP of -4.26, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[2-[[2-[[2-[2-[[2-[[2-amino-5-(methylamino)pentanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]propanoylamino]-4-methoxy-4-oxobutanoyl]amino]acetyl]amino]-3-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 59065020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).