tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate

C26H29N3O5 — CID 87361818

IUPACtert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate
SMILESC[C@@H](O)[C@H](NCc1ccc(C#CC#Cc2cccc(NC(=O)OC(C)(C)C)c2)cc1)C(=O)NO
InChIInChI=1S/C26H29N3O5/c1-18(30)23(24(31)29-33)27-17-21-14-12-19(13-15-21)8-5-6-9-20-10-7-11-22(16-20)28-25(32)34-26(2,3)4/h7,10-16,18,23,27,30,33H,17H2,1-4H3,(H,28,32)(H,29,31)/t18-,23+/m1/s1
InChIKeyOAWCHZVVMMYFOM-JPYJTQIMSA-N
MW463.53 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate

tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate (PubChem CID 87361818) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate
PubChem CID87361818
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate
SMILESC[C@@H](O)[C@H](NCc1ccc(C#CC#Cc2cccc(NC(=O)OC(C)(C)C)c2)cc1)C(=O)NO
InChIInChI=1S/C26H29N3O5/c1-18(30)23(24(31)29-33)27-17-21-14-12-19(13-15-21)8-5-6-9-20-10-7-11-22(16-20)28-25(32)34-26(2,3)4/h7,10-16,18,23,27,30,33H,17H2,1-4H3,(H,28,32)(H,29,31)/t18-,23+/m1/s1
InChIKeyOAWCHZVVMMYFOM-JPYJTQIMSA-N
XLogP2.78
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide;methane
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N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697566
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CID 59206790
tert-butyl N-[3-[2-amino-4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]anilino]phenyl]carbamate
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4-[4-[4-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
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tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
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N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(pyridin-2-ylamino)methyl]phenyl]buta-1,3-diynyl]benzamide;methane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate (CID 87361818) is tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate is C[C@@H](O)[C@H](NCc1ccc(C#CC#Cc2cccc(NC(=O)OC(C)(C)C)c2)cc1)C(=O)NO.
What is the InChIKey of tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate?
The InChIKey is OAWCHZVVMMYFOM-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-18(30)23(24(31)29-33)27-17-21-14-12-19(13-15-21)8-5-6-9-20-10-7-11-22(16-20)28-25(32)34-26(2,3)4/h7,10-16,18,23,27,30,33H,17H2,1-4H3,(H,28,32)(H,29,31)/t18-,23+/m1/s1.
What are the key properties of tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate?
tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate has a molecular weight of 463.53 g/mol, XLogP of 2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate is sourced from PubChem (CID 87361818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).