(2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate

C53H63N9O13S2 — CID 126651326

IUPAC(2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate
SMILESC[C@@](CCN1Cc2cc(C#CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CC5C(N)C5C4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C27H32N4O8S.C26H31N5O5S/c1-26(23(32)28-36,40(2,37)38)10-13-30-18-22-16-21(17-31(22)24(30)33)8-9-27(35)11-14-29(15-12-27)25(34)39-19-20-6-4-3-5-7-20;1-26(24(32)28-34,37(2,35)36)9-10-30-14-20-11-19(13-31(20)25(30)33)8-5-17-3-6-18(7-4-17)12-29-15-21-22(16-29)23(21)27/h3-7,16-17,35-36H,10-15,18-19H2,1-2H3,(H,28,32);3-4,6-7,11,13,21-23,34H,9-10,12,14-16,27H2,1-2H3,(H,28,32)/t26-;21?,22?,23?,26-/m11/s1
InChIKeyUWMYZFISQRWVEF-IAYUNSIPSA-N
MW1098.27 g/mol
LogP2.25
Rot. Bonds14

About (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate

(2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate (PubChem CID 126651326) has the molecular formula C53H63N9O13S2 and a molecular weight of 1098.27 g/mol. Its IUPAC name is (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate
PubChem CID126651326
Molecular FormulaC53H63N9O13S2
Molecular Weight1098.27 g/mol
Exact Mass1097.40
IUPAC Name(2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate
SMILESC[C@@](CCN1Cc2cc(C#CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CC5C(N)C5C4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C27H32N4O8S.C26H31N5O5S/c1-26(23(32)28-36,40(2,37)38)10-13-30-18-22-16-21(17-31(22)24(30)33)8-9-27(35)11-14-29(15-12-27)25(34)39-19-20-6-4-3-5-7-20;1-26(24(32)28-34,37(2,35)36)9-10-30-14-20-11-19(13-31(20)25(30)33)8-5-17-3-6-18(7-4-17)12-29-15-21-22(16-29)23(21)27/h3-7,16-17,35-36H,10-15,18-19H2,1-2H3,(H,28,32);3-4,6-7,11,13,21-23,34H,9-10,12,14-16,27H2,1-2H3,(H,28,32)/t26-;21?,22?,23?,26-/m11/s1
InChIKeyUWMYZFISQRWVEF-IAYUNSIPSA-N
XLogP2.25
TPSA296.45 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.27
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

Analyze (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate?
The IUPAC name of (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate (CID 126651326) is (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate?
The canonical SMILES for (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate is C[C@@](CCN1Cc2cc(C#CC3(O)CCN(C(=O)OCc4ccccc4)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CC5C(N)C5C4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate?
The InChIKey is UWMYZFISQRWVEF-IAYUNSIPSA-N. The full InChI is InChI=1S/C27H32N4O8S.C26H31N5O5S/c1-26(23(32)28-36,40(2,37)38)10-13-30-18-22-16-21(17-31(22)24(30)33)8-9-27(35)11-14-29(15-12-27)25(34)39-19-20-6-4-3-5-7-20;1-26(24(32)28-34,37(2,35)36)9-10-30-14-20-11-19(13-31(20)25(30)33)8-5-17-3-6-18(7-4-17)12-29-15-21-22(16-29)23(21)27/h3-7,16-17,35-36H,10-15,18-19H2,1-2H3,(H,28,32);3-4,6-7,11,13,21-23,34H,9-10,12,14-16,27H2,1-2H3,(H,28,32)/t26-;21?,22?,23?,26-/m11/s1.
What are the key properties of (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate?
(2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate has a molecular weight of 1098.27 g/mol, XLogP of 2.25, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 126651326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).