N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane

C27H34N4O3 — CID 161333177

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane
SMILESC.NC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H30N4O3.CH4/c27-15-24(26(32)30-33)29-25(31)21-10-7-18(8-11-21)2-1-17-3-5-19(6-4-17)16-28-23-14-20-9-12-22(23)13-20;/h3-8,10-11,20,22-24,28,33H,9,12-16,27H2,(H,29,31)(H,30,32);1H4/t20-,22+,23+,24-;/m0./s1
InChIKeyVLRNMKLMBGOSLR-ZMQZINMSSA-N
MW462.59 g/mol
LogP2.56
Rot. Bonds7

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane (PubChem CID 161333177) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane
PubChem CID161333177
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane
SMILESC.NC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H30N4O3.CH4/c27-15-24(26(32)30-33)29-25(31)21-10-7-18(8-11-21)2-1-17-3-5-19(6-4-17)16-28-23-14-20-9-12-22(23)13-20;/h3-8,10-11,20,22-24,28,33H,9,12-16,27H2,(H,29,31)(H,30,32);1H4/t20-,22+,23+,24-;/m0./s1
InChIKeyVLRNMKLMBGOSLR-ZMQZINMSSA-N
XLogP2.56
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane with MolForge

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 87103030
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide
CID 89141214
N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide
CID 89279585
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzamide
CID 59697703
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide
CID 87199719
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[cyclopropyl(methyl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 157114033
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(piperidin-3-ylmethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697654
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 59697796
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[(3-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697830
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 157354583

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane (CID 161333177) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane is C.NC[C@H](NC(=O)c1ccc(C#Cc2ccc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane?
The InChIKey is VLRNMKLMBGOSLR-ZMQZINMSSA-N. The full InChI is InChI=1S/C26H30N4O3.CH4/c27-15-24(26(32)30-33)29-25(31)21-10-7-18(8-11-21)2-1-17-3-5-19(6-4-17)16-28-23-14-20-9-12-22(23)13-20;/h3-8,10-11,20,22-24,28,33H,9,12-16,27H2,(H,29,31)(H,30,32);1H4/t20-,22+,23+,24-;/m0./s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane has a molecular weight of 462.59 g/mol, XLogP of 2.56, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 161333177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).