(2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide

C41H57N7O5 — CID 144920771

IUPAC(2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1[C@H](C)CN(Cc2ccc(C(=O)NO)cc2)C(C[C@@H]2CN(CCCCCC(=O)NO)C[C@H](C)N2Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C41H57N7O5/c1-29-13-10-11-16-37(29)42-41(51)48-31(3)25-46(26-34-18-20-35(21-19-34)40(50)44-53)38(32(48)4)23-36-28-45(22-12-6-9-17-39(49)43-52)24-30(2)47(36)27-33-14-7-5-8-15-33/h5,7-8,10-11,13-16,18-21,30-32,36,38,52-53H,6,9,12,17,22-28H2,1-4H3,(H,42,51)(H,43,49)(H,44,50)/t30-,31+,32-,36+,38?/m0/s1
InChIKeyYPLHDJOXJHNCMW-ZOESUZEVSA-N
MW727.95 g/mol
LogP5.64
Rot. Bonds14

About (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide

(2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 144920771) has the molecular formula C41H57N7O5 and a molecular weight of 727.95 g/mol. Its IUPAC name is (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide
PubChem CID144920771
Molecular FormulaC41H57N7O5
Molecular Weight727.95 g/mol
Exact Mass727.44
IUPAC Name(2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1[C@H](C)CN(Cc2ccc(C(=O)NO)cc2)C(C[C@@H]2CN(CCCCCC(=O)NO)C[C@H](C)N2Cc2ccccc2)[C@@H]1C
InChIInChI=1S/C41H57N7O5/c1-29-13-10-11-16-37(29)42-41(51)48-31(3)25-46(26-34-18-20-35(21-19-34)40(50)44-53)38(32(48)4)23-36-28-45(22-12-6-9-17-39(49)43-52)24-30(2)47(36)27-33-14-7-5-8-15-33/h5,7-8,10-11,13-16,18-21,30-32,36,38,52-53H,6,9,12,17,22-28H2,1-4H3,(H,42,51)(H,43,49)(H,44,50)/t30-,31+,32-,36+,38?/m0/s1
InChIKeyYPLHDJOXJHNCMW-ZOESUZEVSA-N
XLogP5.64
TPSA140.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.95
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide (CID 144920771) is (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide is Cc1ccccc1NC(=O)N1[C@H](C)CN(Cc2ccc(C(=O)NO)cc2)C(C[C@@H]2CN(CCCCCC(=O)NO)C[C@H](C)N2Cc2ccccc2)[C@@H]1C.
What is the InChIKey of (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is YPLHDJOXJHNCMW-ZOESUZEVSA-N. The full InChI is InChI=1S/C41H57N7O5/c1-29-13-10-11-16-37(29)42-41(51)48-31(3)25-46(26-34-18-20-35(21-19-34)40(50)44-53)38(32(48)4)23-36-28-45(22-12-6-9-17-39(49)43-52)24-30(2)47(36)27-33-14-7-5-8-15-33/h5,7-8,10-11,13-16,18-21,30-32,36,38,52-53H,6,9,12,17,22-28H2,1-4H3,(H,42,51)(H,43,49)(H,44,50)/t30-,31+,32-,36+,38?/m0/s1.
What are the key properties of (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide?
(2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 727.95 g/mol, XLogP of 5.64, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-3-[[(2R,6S)-1-benzyl-4-[6-(hydroxyamino)-6-oxohexyl]-6-methylpiperazin-2-yl]methyl]-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethyl-N-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 144920771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).