(2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide

C29H46N4O6 — CID 10347431

About (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide

(2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide (PubChem CID 10347431) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide.

Molecular Properties

• Compound Name: (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide
• PubChem CID: 10347431
• Molecular Formula: C29H46N4O6
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.34
• IUPAC Name: (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide
• SMILES: CCCCC/C=C/CC/C=C/C=C/C(=O)NC(C(=O)NC1CC(O)CCNC(=O)/C=C\C(C)NC1=O)C(C)O
• InChI: InChI=1S/C29H46N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(37)33-27(22(3)34)29(39)32-24-20-23(35)18-19-30-25(36)17-16-21(2)31-28(24)38/h8-9,12-17,21-24,27,34-35H,4-7,10-11,18-20H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/b9-8+,13-12+,15-14+,17-16-
• InChIKey: AZHZGGIJCMPFMJ-LCSFZOAUSA-N
• XLogP: 1.70
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide?

The IUPAC name of (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide (CID 10347431) is (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide.

What is the SMILES notation for (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide?

The canonical SMILES for (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide is CCCCC/C=C/CC/C=C/C=C/C(=O)NC(C(=O)NC1CC(O)CCNC(=O)/C=C\C(C)NC1=O)C(C)O.

What is the InChIKey of (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide?

The InChIKey is AZHZGGIJCMPFMJ-LCSFZOAUSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(37)33-27(22(3)34)29(39)32-24-20-23(35)18-19-30-25(36)17-16-21(2)31-28(24)38/h8-9,12-17,21-24,27,34-35H,4-7,10-11,18-20H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/b9-8+,13-12+,15-14+,17-16-.

What are the key properties of (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide?

(2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide has a molecular weight of 546.71 g/mol, XLogP of 1.70, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide is sourced from PubChem (CID 10347431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).