N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide

C31H30N6O6 — CID 88924027

IUPACN-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C1CC(c2cnc(-c3ccc(NC(=O)C4C=CCN4C(=O)c4ccno4)cc3)o2)=CC=C1NC=O
InChIInChI=1S/C31H30N6O6/c1-19(39)36-14-2-4-25(36)23-16-21(8-11-24(23)33-18-38)28-17-32-30(42-28)20-6-9-22(10-7-20)35-29(40)26-5-3-15-37(26)31(41)27-12-13-34-43-27/h3,5-13,17-18,23,25-26H,2,4,14-16H2,1H3,(H,33,38)(H,35,40)/t23?,25-,26?/m0/s1
InChIKeyKFUBCRGEONPJAY-DHWVBAGJSA-N
MW582.62 g/mol
LogP3.39
Rot. Bonds8

About N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide

N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 88924027) has the molecular formula C31H30N6O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide
PubChem CID88924027
Molecular FormulaC31H30N6O6
Molecular Weight582.62 g/mol
Exact Mass582.22
IUPAC NameN-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C1CC(c2cnc(-c3ccc(NC(=O)C4C=CCN4C(=O)c4ccno4)cc3)o2)=CC=C1NC=O
InChIInChI=1S/C31H30N6O6/c1-19(39)36-14-2-4-25(36)23-16-21(8-11-24(23)33-18-38)28-17-32-30(42-28)20-6-9-22(10-7-20)35-29(40)26-5-3-15-37(26)31(41)27-12-13-34-43-27/h3,5-13,17-18,23,25-26H,2,4,14-16H2,1H3,(H,33,38)(H,35,40)/t23?,25-,26?/m0/s1
InChIKeyKFUBCRGEONPJAY-DHWVBAGJSA-N
XLogP3.39
TPSA150.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide (CID 88924027) is N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide is CC(=O)N1CCC[C@H]1C1CC(c2cnc(-c3ccc(NC(=O)C4C=CCN4C(=O)c4ccno4)cc3)o2)=CC=C1NC=O.
What is the InChIKey of N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is KFUBCRGEONPJAY-DHWVBAGJSA-N. The full InChI is InChI=1S/C31H30N6O6/c1-19(39)36-14-2-4-25(36)23-16-21(8-11-24(23)33-18-38)28-17-32-30(42-28)20-6-9-22(10-7-20)35-29(40)26-5-3-15-37(26)31(41)27-12-13-34-43-27/h3,5-13,17-18,23,25-26H,2,4,14-16H2,1H3,(H,33,38)(H,35,40)/t23?,25-,26?/m0/s1.
What are the key properties of N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 582.62 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 88924027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).