3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide

C36H58N2O9 — CID 156903446

IUPAC3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CNC(=O)CCOCCOCCCN2C(=O)C=CC2=O)CC[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C36H58N2O9/c1-24(22-36(6)35(47-36)27(4)34(43-7)28(5)39)10-8-11-25(2)33-26(3)12-13-29(46-33)23-37-30(40)16-19-45-21-20-44-18-9-17-38-31(41)14-15-32(38)42/h8,10-11,14-15,24,26-29,33-35,39H,9,12-13,16-23H2,1-7H3,(H,37,40)/b10-8+,25-11+/t24-,26+,27-,28-,29-,33-,34-,35-,36-/m1/s1
InChIKeyYBWWYNYKIQPBSB-ROKOKVSJSA-N
MW662.86 g/mol
LogP3.74
Rot. Bonds21

About 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide

3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide (PubChem CID 156903446) has the molecular formula C36H58N2O9 and a molecular weight of 662.86 g/mol. Its IUPAC name is 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide
PubChem CID156903446
Molecular FormulaC36H58N2O9
Molecular Weight662.86 g/mol
Exact Mass662.41
IUPAC Name3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CNC(=O)CCOCCOCCCN2C(=O)C=CC2=O)CC[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C36H58N2O9/c1-24(22-36(6)35(47-36)27(4)34(43-7)28(5)39)10-8-11-25(2)33-26(3)12-13-29(46-33)23-37-30(40)16-19-45-21-20-44-18-9-17-38-31(41)14-15-32(38)42/h8,10-11,14-15,24,26-29,33-35,39H,9,12-13,16-23H2,1-7H3,(H,37,40)/b10-8+,25-11+/t24-,26+,27-,28-,29-,33-,34-,35-,36-/m1/s1
InChIKeyYBWWYNYKIQPBSB-ROKOKVSJSA-N
XLogP3.74
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide?
The IUPAC name of 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide (CID 156903446) is 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide?
The canonical SMILES for 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide is CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CNC(=O)CCOCCOCCCN2C(=O)C=CC2=O)CC[C@@H]1C)[C@@H](C)O.
What is the InChIKey of 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide?
The InChIKey is YBWWYNYKIQPBSB-ROKOKVSJSA-N. The full InChI is InChI=1S/C36H58N2O9/c1-24(22-36(6)35(47-36)27(4)34(43-7)28(5)39)10-8-11-25(2)33-26(3)12-13-29(46-33)23-37-30(40)16-19-45-21-20-44-18-9-17-38-31(41)14-15-32(38)42/h8,10-11,14-15,24,26-29,33-35,39H,9,12-13,16-23H2,1-7H3,(H,37,40)/b10-8+,25-11+/t24-,26+,27-,28-,29-,33-,34-,35-,36-/m1/s1.
What are the key properties of 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide?
3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide has a molecular weight of 662.86 g/mol, XLogP of 3.74, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,5-dioxopyrrol-1-yl)propoxy]ethoxy]-N-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methyl]propanamide is sourced from PubChem (CID 156903446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).