N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide

C24H25ClN4O4 — CID 91452367

IUPACN-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide
SMILESCN1C[C@@H]2CCN(c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5N(O)O)o4)cc3)[C@@H]2C1
InChIInChI=1S/C24H25ClN4O4/c1-27-13-15-10-11-28(21(15)14-27)18-5-3-17(4-6-18)26-24(30)23-9-8-22(33-23)19-7-2-16(25)12-20(19)29(31)32/h2-9,12,15,21,31-32H,10-11,13-14H2,1H3,(H,26,30)/t15-,21+/m0/s1
InChIKeyIUCNFTKOQUKUST-YCRPNKLZSA-N
MW468.94 g/mol
LogP4.58
Rot. Bonds5

About N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide

N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide (PubChem CID 91452367) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide
PubChem CID91452367
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC NameN-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide
SMILESCN1C[C@@H]2CCN(c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5N(O)O)o4)cc3)[C@@H]2C1
InChIInChI=1S/C24H25ClN4O4/c1-27-13-15-10-11-28(21(15)14-27)18-5-3-17(4-6-18)26-24(30)23-9-8-22(33-23)19-7-2-16(25)12-20(19)29(31)32/h2-9,12,15,21,31-32H,10-11,13-14H2,1H3,(H,26,30)/t15-,21+/m0/s1
InChIKeyIUCNFTKOQUKUST-YCRPNKLZSA-N
XLogP4.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide (CID 91452367) is N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide is CN1C[C@@H]2CCN(c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5N(O)O)o4)cc3)[C@@H]2C1.
What is the InChIKey of N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide?
The InChIKey is IUCNFTKOQUKUST-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-27-13-15-10-11-28(21(15)14-27)18-5-3-17(4-6-18)26-24(30)23-9-8-22(33-23)19-7-2-16(25)12-20(19)29(31)32/h2-9,12,15,21,31-32H,10-11,13-14H2,1H3,(H,26,30)/t15-,21+/m0/s1.
What are the key properties of N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide?
N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-5-[4-chloro-2-(dihydroxyamino)phenyl]furan-2-carboxamide is sourced from PubChem (CID 91452367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).