(2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

C46H58N8O12S2 — CID 126651391

IUPAC(2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1Cc2cc(C#CC#CC3(O)CCN(C4COC4)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.CN(C)C[C@@H]1CC1C#CC#Cc1cc2n(c1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2
InChIInChI=1S/C24H30N4O7S.C22H28N4O5S/c1-23(21(29)25-32,36(2,33)34)7-10-27-15-19-13-18(14-28(19)22(27)30)5-3-4-6-24(31)8-11-26(12-9-24)20-16-35-17-20;1-22(20(27)23-29,32(4,30)31)9-10-25-15-19-11-16(13-26(19)21(25)28)7-5-6-8-17-12-18(17)14-24(2)3/h13-14,20,31-32H,7-12,15-17H2,1-2H3,(H,25,29);11,13,17-18,29H,9-10,12,14-15H2,1-4H3,(H,23,27)/t;17?,18-,22+/m.0/s1
InChIKeyHJQVIXAOZQZQAX-YSTIUKEDSA-N
MW979.15 g/mol
LogP0.07
Rot. Bonds13

About (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126651391) has the molecular formula C46H58N8O12S2 and a molecular weight of 979.15 g/mol. Its IUPAC name is (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID126651391
Molecular FormulaC46H58N8O12S2
Molecular Weight979.15 g/mol
Exact Mass978.36
IUPAC Name(2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1Cc2cc(C#CC#CC3(O)CCN(C4COC4)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.CN(C)C[C@@H]1CC1C#CC#Cc1cc2n(c1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2
InChIInChI=1S/C24H30N4O7S.C22H28N4O5S/c1-23(21(29)25-32,36(2,33)34)7-10-27-15-19-13-18(14-28(19)22(27)30)5-3-4-6-24(31)8-11-26(12-9-24)20-16-35-17-20;1-22(20(27)23-29,32(4,30)31)9-10-25-15-19-11-16(13-26(19)21(25)28)7-5-6-8-17-12-18(17)14-24(2)3/h13-14,20,31-32H,7-12,15-17H2,1-2H3,(H,25,29);11,13,17-18,29H,9-10,12,14-15H2,1-4H3,(H,23,27)/t;17?,18-,22+/m.0/s1
InChIKeyHJQVIXAOZQZQAX-YSTIUKEDSA-N
XLogP0.07
TPSA253.36 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.15
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 126651391) is (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCN1Cc2cc(C#CC#CC3(O)CCN(C4COC4)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.CN(C)C[C@@H]1CC1C#CC#Cc1cc2n(c1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2.
What is the InChIKey of (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is HJQVIXAOZQZQAX-YSTIUKEDSA-N. The full InChI is InChI=1S/C24H30N4O7S.C22H28N4O5S/c1-23(21(29)25-32,36(2,33)34)7-10-27-15-19-13-18(14-28(19)22(27)30)5-3-4-6-24(31)8-11-26(12-9-24)20-16-35-17-20;1-22(20(27)23-29,32(4,30)31)9-10-25-15-19-11-16(13-26(19)21(25)28)7-5-6-8-17-12-18(17)14-24(2)3/h13-14,20,31-32H,7-12,15-17H2,1-2H3,(H,25,29);11,13,17-18,29H,9-10,12,14-15H2,1-4H3,(H,23,27)/t;17?,18-,22+/m.0/s1.
What are the key properties of (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 979.15 g/mol, XLogP of 0.07, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126651391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).