N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide

C40H58N2O7 — CID 154588771

IUPACN-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide
SMILESC/C(=C\C=C\[C@@H](C)C[C@@]1(C)O[C@@H]1[C@H](C)[C@@H](CO)[C@@H](C)O)[C@H]1O[C@@H](CC(=O)NCc2ccc(CCCN3C(=O)C=CC3=O)cc2)CCC1(C)C
InChIInChI=1S/C40H58N2O7/c1-26(23-40(7)38(49-40)28(3)33(25-43)29(4)44)10-8-11-27(2)37-39(5,6)20-19-32(48-37)22-34(45)41-24-31-15-13-30(14-16-31)12-9-21-42-35(46)17-18-36(42)47/h8,10-11,13-18,26,28-29,32-33,37-38,43-44H,9,12,19-25H2,1-7H3,(H,41,45)/b10-8+,27-11+/t26-,28-,29-,32-,33-,37-,38-,40-/m1/s1
InChIKeyGXHSEDXIRDSKFF-AIBMWUDUSA-N
MW678.91 g/mol
LogP5.44
Rot. Bonds17

About N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide

N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide (PubChem CID 154588771) has the molecular formula C40H58N2O7 and a molecular weight of 678.91 g/mol. Its IUPAC name is N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide
PubChem CID154588771
Molecular FormulaC40H58N2O7
Molecular Weight678.91 g/mol
Exact Mass678.42
IUPAC NameN-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide
SMILESC/C(=C\C=C\[C@@H](C)C[C@@]1(C)O[C@@H]1[C@H](C)[C@@H](CO)[C@@H](C)O)[C@H]1O[C@@H](CC(=O)NCc2ccc(CCCN3C(=O)C=CC3=O)cc2)CCC1(C)C
InChIInChI=1S/C40H58N2O7/c1-26(23-40(7)38(49-40)28(3)33(25-43)29(4)44)10-8-11-27(2)37-39(5,6)20-19-32(48-37)22-34(45)41-24-31-15-13-30(14-16-31)12-9-21-42-35(46)17-18-36(42)47/h8,10-11,13-18,26,28-29,32-33,37-38,43-44H,9,12,19-25H2,1-7H3,(H,41,45)/b10-8+,27-11+/t26-,28-,29-,32-,33-,37-,38-,40-/m1/s1
InChIKeyGXHSEDXIRDSKFF-AIBMWUDUSA-N
XLogP5.44
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide?
The IUPAC name of N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide (CID 154588771) is N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide.
What is the SMILES notation for N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide?
The canonical SMILES for N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide is C/C(=C\C=C\[C@@H](C)C[C@@]1(C)O[C@@H]1[C@H](C)[C@@H](CO)[C@@H](C)O)[C@H]1O[C@@H](CC(=O)NCc2ccc(CCCN3C(=O)C=CC3=O)cc2)CCC1(C)C.
What is the InChIKey of N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide?
The InChIKey is GXHSEDXIRDSKFF-AIBMWUDUSA-N. The full InChI is InChI=1S/C40H58N2O7/c1-26(23-40(7)38(49-40)28(3)33(25-43)29(4)44)10-8-11-27(2)37-39(5,6)20-19-32(48-37)22-34(45)41-24-31-15-13-30(14-16-31)12-9-21-42-35(46)17-18-36(42)47/h8,10-11,13-18,26,28-29,32-33,37-38,43-44H,9,12,19-25H2,1-7H3,(H,41,45)/b10-8+,27-11+/t26-,28-,29-,32-,33-,37-,38-,40-/m1/s1.
What are the key properties of N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide?
N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide has a molecular weight of 678.91 g/mol, XLogP of 5.44, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(2,5-dioxopyrrol-1-yl)propyl]phenyl]methyl]-2-[(2R,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)pentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5,5-dimethyloxan-2-yl]acetamide is sourced from PubChem (CID 154588771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).