N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide

C116H187N13O32 — CID 158869806

About N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide

N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide (PubChem CID 158869806) has the molecular formula C116H187N13O32 and a molecular weight of 2275.83 g/mol. Its IUPAC name is N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide
• PubChem CID: 158869806
• Molecular Formula: C116H187N13O32
• Molecular Weight: 2275.83 g/mol
• Exact Mass: 2274.34
• IUPAC Name: N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide
• SMILES: C=CC(=O)CCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)C=C)COCCCNC(=O)C=C.C=CC(=O)CCCCOC[C@@H](OCCCNC(=O)C=C)[C@@H](OCCCNC(=O)C=C)[C@H](OCCCNC(=O)C=C)[C@@H](COCCCNC(=O)C=C)OCCCNC(=O)C=C.C=CC(=O)CCCCOC[C@@H](OCCCNC(=O)C=C)[C@@H](OCCCNC(=O)C=C)[C@H](OCCCNC(=O)C=C)[C@H](COCCCNC(=O)C=C)OCCCNC(=O)C=C
• InChI: InChI=1S/2C43H69N5O12.C30H49N3O8/c2*1-7-34(49)20-13-14-26-55-32-35(57-28-16-22-45-38(51)9-3)42(59-30-18-24-47-40(53)11-5)43(60-31-19-25-48-41(54)12-6)36(58-29-17-23-46-39(52)10-4)33-56-27-15-21-44-37(50)8-2;1-5-26(34)14-9-10-18-38-22-30(23-39-19-11-15-31-27(35)6-2,24-40-20-12-16-32-28(36)7-3)25-41-21-13-17-33-29(37)8-4/h2*7-12,35-36,42-43H,1-6,13-33H2,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54);5-8H,1-4,9-25H2,(H,31,35)(H,32,36)(H,33,37)/t35-,36+,42-,43-;35-,36-,42-,43-;/m11./s1
• InChIKey: JBRWNYHVCNKTKR-JYBAULIUSA-N
• XLogP: 5.94
• TPSA: 577.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 113
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.83
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide?

The IUPAC name of N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide (CID 158869806) is N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide is C=CC(=O)CCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)C=C)COCCCNC(=O)C=C.C=CC(=O)CCCCOC[C@@H](OCCCNC(=O)C=C)[C@@H](OCCCNC(=O)C=C)[C@H](OCCCNC(=O)C=C)[C@@H](COCCCNC(=O)C=C)OCCCNC(=O)C=C.C=CC(=O)CCCCOC[C@@H](OCCCNC(=O)C=C)[C@@H](OCCCNC(=O)C=C)[C@H](OCCCNC(=O)C=C)[C@H](COCCCNC(=O)C=C)OCCCNC(=O)C=C.

What is the InChIKey of N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide?

The InChIKey is JBRWNYHVCNKTKR-JYBAULIUSA-N. The full InChI is InChI=1S/2C43H69N5O12.C30H49N3O8/c2*1-7-34(49)20-13-14-26-55-32-35(57-28-16-22-45-38(51)9-3)42(59-30-18-24-47-40(53)11-5)43(60-31-19-25-48-41(54)12-6)36(58-29-17-23-46-39(52)10-4)33-56-27-15-21-44-37(50)8-2;1-5-26(34)14-9-10-18-38-22-30(23-39-19-11-15-31-27(35)6-2,24-40-20-12-16-32-28(36)7-3)25-41-21-13-17-33-29(37)8-4/h2*7-12,35-36,42-43H,1-6,13-33H2,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54);5-8H,1-4,9-25H2,(H,31,35)(H,32,36)(H,33,37)/t35-,36+,42-,43-;35-,36-,42-,43-;/m11./s1.

What are the key properties of N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide?

N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide has a molecular weight of 2275.83 g/mol, XLogP of 5.94, 113 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide is sourced from PubChem (CID 158869806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).