[4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate

C27H32N4O8S — CID 140904842

IUPAC[4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(COC(=O)N4CCC(O)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C27H32N4O8S/c1-27(24(33)28-36,40(2,37)38)11-14-30-17-22-15-21(16-31(22)25(30)34)8-5-19-3-6-20(7-4-19)18-39-26(35)29-12-9-23(32)10-13-29/h3-4,6-7,15-16,23,32,36H,9-14,17-18H2,1-2H3,(H,28,33)/t27-/m1/s1
InChIKeyJDIYNEAMAMXYKU-HHHXNRCGSA-N
MW572.64 g/mol
LogP1.46
Rot. Bonds7

About [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate

[4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate (PubChem CID 140904842) has the molecular formula C27H32N4O8S and a molecular weight of 572.64 g/mol. Its IUPAC name is [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate
PubChem CID140904842
Molecular FormulaC27H32N4O8S
Molecular Weight572.64 g/mol
Exact Mass572.19
IUPAC Name[4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(COC(=O)N4CCC(O)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C27H32N4O8S/c1-27(24(33)28-36,40(2,37)38)11-14-30-17-22-15-21(16-31(22)25(30)34)8-5-19-3-6-20(7-4-19)18-39-26(35)29-12-9-23(32)10-13-29/h3-4,6-7,15-16,23,32,36H,9-14,17-18H2,1-2H3,(H,28,33)/t27-/m1/s1
InChIKeyJDIYNEAMAMXYKU-HHHXNRCGSA-N
XLogP1.46
TPSA158.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate (CID 140904842) is [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate is C[C@@](CCN1Cc2cc(C#Cc3ccc(COC(=O)N4CCC(O)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate?
The InChIKey is JDIYNEAMAMXYKU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32N4O8S/c1-27(24(33)28-36,40(2,37)38)11-14-30-17-22-15-21(16-31(22)25(30)34)8-5-19-3-6-20(7-4-19)18-39-26(35)29-12-9-23(32)10-13-29/h3-4,6-7,15-16,23,32,36H,9-14,17-18H2,1-2H3,(H,28,33)/t27-/m1/s1.
What are the key properties of [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate?
[4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]phenyl]methyl 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 140904842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).