(2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid

C28H38N2O7 — CID 10346396

IUPAC(2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@@H](C(=O)O)CC[C@H]1C(=O)O
InChIInChI=1S/C28H38N2O7/c1-17(15-18(2)25(37-5)16-21-9-7-6-8-10-21)11-12-22(29-20(4)31)19(3)26(32)30-23(27(33)34)13-14-24(30)28(35)36/h6-12,15,18-19,22-25H,13-14,16H2,1-5H3,(H,29,31)(H,33,34)(H,35,36)/b12-11+,17-15+/t18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyMMDIKOPVRPYPJW-ROTHAIHRSA-N
MW514.62 g/mol
LogP3.05
Rot. Bonds12

About (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid

(2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid (PubChem CID 10346396) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid
PubChem CID10346396
Molecular FormulaC28H38N2O7
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Name(2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@@H](C(=O)O)CC[C@H]1C(=O)O
InChIInChI=1S/C28H38N2O7/c1-17(15-18(2)25(37-5)16-21-9-7-6-8-10-21)11-12-22(29-20(4)31)19(3)26(32)30-23(27(33)34)13-14-24(30)28(35)36/h6-12,15,18-19,22-25H,13-14,16H2,1-5H3,(H,29,31)(H,33,34)(H,35,36)/b12-11+,17-15+/t18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyMMDIKOPVRPYPJW-ROTHAIHRSA-N
XLogP3.05
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid?
The IUPAC name of (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid (CID 10346396) is (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid.
What is the SMILES notation for (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid?
The canonical SMILES for (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@@H](C(=O)O)CC[C@H]1C(=O)O.
What is the InChIKey of (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid?
The InChIKey is MMDIKOPVRPYPJW-ROTHAIHRSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-17(15-18(2)25(37-5)16-21-9-7-6-8-10-21)11-12-22(29-20(4)31)19(3)26(32)30-23(27(33)34)13-14-24(30)28(35)36/h6-12,15,18-19,22-25H,13-14,16H2,1-5H3,(H,29,31)(H,33,34)(H,35,36)/b12-11+,17-15+/t18-,19-,22-,23-,24+,25-/m0/s1.
What are the key properties of (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid?
(2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]pyrrolidine-2,5-dicarboxylic acid is sourced from PubChem (CID 10346396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).