[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 carbamate

C22H24N4O7S — CID 118368876

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 carbamate
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(COC(N)=O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H24N4O7S/c1-22(19(27)24-30,34(2,31)32)9-10-25-13-18-11-17(12-26(18)21(25)29)8-5-15-3-6-16(7-4-15)14-33-20(23)28/h3-4,6-7,11-12,30H,9-10,13-14H2,1-2H3,(H2,23,28)(H,24,27)/t22-/m1/s1
InChIKeyINQXUOSLQVLYEO-JOCHJYFZSA-N
MW488.52 g/mol
LogP0.97
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 carbamate

[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 carbamate (PubChem CID 118368876) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 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 carbamate.

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 carbamate
PubChem CID118368876
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
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 carbamate
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(COC(N)=O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H24N4O7S/c1-22(19(27)24-30,34(2,31)32)9-10-25-13-18-11-17(12-26(18)21(25)29)8-5-15-3-6-16(7-4-15)14-33-20(23)28/h3-4,6-7,11-12,30H,9-10,13-14H2,1-2H3,(H2,23,28)(H,24,27)/t22-/m1/s1
InChIKeyINQXUOSLQVLYEO-JOCHJYFZSA-N
XLogP0.97
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
CID 118368826
(2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide
CID 118368907
(2R)-N-hydroxy-4-[6-[2-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 91884582
(2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368760
(2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368780
(2R)-N-hydroxy-4-[6-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368787
(2R)-N-hydroxy-4-[6-[2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368859
(2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid
CID 127037548
(2R)-N-hydroxy-4-[6-[2-[4-(2-hydroxyethoxy)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 127037549
(2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129021399
(2R)-N-hydroxy-4-[6-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129021418
[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

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 carbamate?
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 carbamate (CID 118368876) 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 carbamate.
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 carbamate?
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 carbamate is C[C@@](CCN1Cc2cc(C#Cc3ccc(COC(N)=O)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 carbamate?
The InChIKey is INQXUOSLQVLYEO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N4O7S/c1-22(19(27)24-30,34(2,31)32)9-10-25-13-18-11-17(12-26(18)21(25)29)8-5-15-3-6-16(7-4-15)14-33-20(23)28/h3-4,6-7,11-12,30H,9-10,13-14H2,1-2H3,(H2,23,28)(H,24,27)/t22-/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 carbamate?
[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 carbamate has a molecular weight of 488.52 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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 carbamate is sourced from PubChem (CID 118368876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).