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

C19H22N4O5S — CID 118368912

IUPAC(2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N4O5S/c1-18(16(24)21-26,29(2,27)28)9-10-22-13-15-11-14(12-23(15)17(22)25)5-3-4-6-19(20)7-8-19/h11-12,26H,7-10,13,20H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyMOTPIMZRDHMLFU-GOSISDBHSA-N
MW418.48 g/mol
LogP-0.18
Rot. Bonds5

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

(2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118368912) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID118368912
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name(2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N4O5S/c1-18(16(24)21-26,29(2,27)28)9-10-22-13-15-11-14(12-23(15)17(22)25)5-3-4-6-19(20)7-8-19/h11-12,26H,7-10,13,20H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyMOTPIMZRDHMLFU-GOSISDBHSA-N
XLogP-0.18
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 118368912) is (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is MOTPIMZRDHMLFU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-18(16(24)21-26,29(2,27)28)9-10-22-13-15-11-14(12-23(15)17(22)25)5-3-4-6-19(20)7-8-19/h11-12,26H,7-10,13,20H2,1-2H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 418.48 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[4-(1-aminocyclopropyl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118368912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).