[1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate

C26H33N5O7S — CID 135315527

IUPAC[1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCC2(C#CC#Cc3cc4n(c3)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C4)CC2)CC1
InChIInChI=1S/C26H33N5O7S/c1-25(22(32)27-35,39(3,36)37)10-11-30-18-21-16-20(17-31(21)23(30)33)6-4-5-7-26(8-9-26)19-38-24(34)29-14-12-28(2)13-15-29/h16-17,35H,8-15,18-19H2,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyKZSSSUGUWYNOOD-RUZDIDTESA-N
MW559.65 g/mol
LogP0.49
Rot. Bonds7

About [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate

[1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate (PubChem CID 135315527) has the molecular formula C26H33N5O7S and a molecular weight of 559.65 g/mol. Its IUPAC name is [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate
PubChem CID135315527
Molecular FormulaC26H33N5O7S
Molecular Weight559.65 g/mol
Exact Mass559.21
IUPAC Name[1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCC2(C#CC#Cc3cc4n(c3)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C4)CC2)CC1
InChIInChI=1S/C26H33N5O7S/c1-25(22(32)27-35,39(3,36)37)10-11-30-18-21-16-20(17-31(21)23(30)33)6-4-5-7-26(8-9-26)19-38-24(34)29-14-12-28(2)13-15-29/h16-17,35H,8-15,18-19H2,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyKZSSSUGUWYNOOD-RUZDIDTESA-N
XLogP0.49
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 50.49
H-Bond Donors ≤ 52
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 [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate?
The IUPAC name of [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate (CID 135315527) is [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCC2(C#CC#Cc3cc4n(c3)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C4)CC2)CC1.
What is the InChIKey of [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate?
The InChIKey is KZSSSUGUWYNOOD-RUZDIDTESA-N. The full InChI is InChI=1S/C26H33N5O7S/c1-25(22(32)27-35,39(3,36)37)10-11-30-18-21-16-20(17-31(21)23(30)33)6-4-5-7-26(8-9-26)19-38-24(34)29-14-12-28(2)13-15-29/h16-17,35H,8-15,18-19H2,1-3H3,(H,27,32)/t25-/m1/s1.
What are the key properties of [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate?
[1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135315527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).