tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate

C34H45N5O9 — CID 59697987

IUPACtert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)C(=O)NO
InChIInChI=1S/C34H45N5O9/c1-21(40)27(30(43)39-46)38-28(41)24-16-12-22(13-17-24)10-11-23-14-18-25(19-15-23)36-29(42)26(37-32(45)48-34(5,6)7)9-8-20-35-31(44)47-33(2,3)4/h12-19,21,26-27,40,46H,8-9,20H2,1-7H3,(H,35,44)(H,36,42)(H,37,45)(H,38,41)(H,39,43)/t21-,26+,27+/m1/s1
InChIKeyYTOLILQNESNVBF-AIGMYPEUSA-N
MW667.76 g/mol
LogP3.21
Rot. Bonds11

About tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 59697987) has the molecular formula C34H45N5O9 and a molecular weight of 667.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
PubChem CID59697987
Molecular FormulaC34H45N5O9
Molecular Weight667.76 g/mol
Exact Mass667.32
IUPAC Nametert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)C(=O)NO
InChIInChI=1S/C34H45N5O9/c1-21(40)27(30(43)39-46)38-28(41)24-16-12-22(13-17-24)10-11-23-14-18-25(19-15-23)36-29(42)26(37-32(45)48-34(5,6)7)9-8-20-35-31(44)47-33(2,3)4/h12-19,21,26-27,40,46H,8-9,20H2,1-7H3,(H,35,44)(H,36,42)(H,37,45)(H,38,41)(H,39,43)/t21-,26+,27+/m1/s1
InChIKeyYTOLILQNESNVBF-AIGMYPEUSA-N
XLogP3.21
TPSA204.42 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 53.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159026636
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[methyl(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 59697182
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(3-methoxypropylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 157379160
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 157476708
4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 158664575
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 158703857
4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159620138
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
4-[4-[4-[[2-(2-hydroxyethylamino)acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698282
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-(propylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 159022997
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate (CID 59697987) is tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)C(=O)NO.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is YTOLILQNESNVBF-AIGMYPEUSA-N. The full InChI is InChI=1S/C34H45N5O9/c1-21(40)27(30(43)39-46)38-28(41)24-16-12-22(13-17-24)10-11-23-14-18-25(19-15-23)36-29(42)26(37-32(45)48-34(5,6)7)9-8-20-35-31(44)47-33(2,3)4/h12-19,21,26-27,40,46H,8-9,20H2,1-7H3,(H,35,44)(H,36,42)(H,37,45)(H,38,41)(H,39,43)/t21-,26+,27+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 667.76 g/mol, XLogP of 3.21, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]anilino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59697987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).