(3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C26H34N4O4 — CID 162533641

IUPAC(3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCN(C)c1ccc(/C=C/C(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C26H34N4O4/c1-29(2)21-9-6-17(7-10-21)8-11-23(32)30-15-19-4-3-5-22(19)24(30)26(34)28-20(16-31)14-18-12-13-27-25(18)33/h6-11,16,18-20,22,24H,3-5,12-15H2,1-2H3,(H,27,33)(H,28,34)/b11-8+/t18-,19?,20-,22?,24+/m0/s1
InChIKeyGCESRYMIZNLSQH-KFBBCJFISA-N
MW466.58 g/mol
LogP1.60
Rot. Bonds8

About (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162533641) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID162533641
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCN(C)c1ccc(/C=C/C(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIInChI=1S/C26H34N4O4/c1-29(2)21-9-6-17(7-10-21)8-11-23(32)30-15-19-4-3-5-22(19)24(30)26(34)28-20(16-31)14-18-12-13-27-25(18)33/h6-11,16,18-20,22,24H,3-5,12-15H2,1-2H3,(H,27,33)(H,28,34)/b11-8+/t18-,19?,20-,22?,24+/m0/s1
InChIKeyGCESRYMIZNLSQH-KFBBCJFISA-N
XLogP1.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162533641) is (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CN(C)c1ccc(/C=C/C(=O)N2CC3CCCC3[C@@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1.
What is the InChIKey of (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is GCESRYMIZNLSQH-KFBBCJFISA-N. The full InChI is InChI=1S/C26H34N4O4/c1-29(2)21-9-6-17(7-10-21)8-11-23(32)30-15-19-4-3-5-22(19)24(30)26(34)28-20(16-31)14-18-12-13-27-25(18)33/h6-11,16,18-20,22,24H,3-5,12-15H2,1-2H3,(H,27,33)(H,28,34)/b11-8+/t18-,19?,20-,22?,24+/m0/s1.
What are the key properties of (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162533641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).