3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide

C35H60N2O5 — CID 174356246

IUPAC3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCCC1=C(C(=O)NC(CO)CC(C)C)C=CC(C)(/C(=C/C=C(\C)C(=O)N(CO)C(CO)CC(C)C)CC)C1C(C)(C)C
InChIInChI=1S/C35H60N2O5/c1-12-26(15-14-25(7)33(42)37(22-40)28(21-39)19-24(5)6)35(11)17-16-30(29(13-2)31(35)34(8,9)10)32(41)36-27(20-38)18-23(3)4/h14-17,23-24,27-28,31,38-40H,12-13,18-22H2,1-11H3,(H,36,41)/b25-14+,26-15+
InChIKeySTMRBIBEWVJIFD-LVSXPEEVSA-N
MW588.87 g/mol
LogP5.92
Rot. Bonds15

About 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide

3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 174356246) has the molecular formula C35H60N2O5 and a molecular weight of 588.87 g/mol. Its IUPAC name is 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID174356246
Molecular FormulaC35H60N2O5
Molecular Weight588.87 g/mol
Exact Mass588.45
IUPAC Name3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCCC1=C(C(=O)NC(CO)CC(C)C)C=CC(C)(/C(=C/C=C(\C)C(=O)N(CO)C(CO)CC(C)C)CC)C1C(C)(C)C
InChIInChI=1S/C35H60N2O5/c1-12-26(15-14-25(7)33(42)37(22-40)28(21-39)19-24(5)6)35(11)17-16-30(29(13-2)31(35)34(8,9)10)32(41)36-27(20-38)18-23(3)4/h14-17,23-24,27-28,31,38-40H,12-13,18-22H2,1-11H3,(H,36,41)/b25-14+,26-15+
InChIKeySTMRBIBEWVJIFD-LVSXPEEVSA-N
XLogP5.92
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide (CID 174356246) is 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide is CCC1=C(C(=O)NC(CO)CC(C)C)C=CC(C)(/C(=C/C=C(\C)C(=O)N(CO)C(CO)CC(C)C)CC)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is STMRBIBEWVJIFD-LVSXPEEVSA-N. The full InChI is InChI=1S/C35H60N2O5/c1-12-26(15-14-25(7)33(42)37(22-40)28(21-39)19-24(5)6)35(11)17-16-30(29(13-2)31(35)34(8,9)10)32(41)36-27(20-38)18-23(3)4/h14-17,23-24,27-28,31,38-40H,12-13,18-22H2,1-11H3,(H,36,41)/b25-14+,26-15+.
What are the key properties of 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 588.87 g/mol, XLogP of 5.92, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-ethyl-4-[(3E,5E)-7-[hydroxymethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-6-methyl-7-oxohepta-3,5-dien-3-yl]-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 174356246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).