N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide

C28H41N5O6S — CID 44531136

IUPACN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide
SMILESCCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1cccc(OC)c1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C28H41N5O6S/c1-5-9-24(33(38)18-34)22(16-19(2)3)26(36)31-23(27(37)32-28-30-14-15-40-28)12-6-7-13-29-25(35)20-10-8-11-21(17-20)39-4/h8,10-11,14-15,17-19,22-24,38H,5-7,9,12-13,16H2,1-4H3,(H,29,35)(H,31,36)(H,30,32,37)/t22-,23+,24+/m1/s1
InChIKeyBBZLVKPIBOFRDX-SGNDLWITSA-N
MW575.73 g/mol
LogP3.85
Rot. Bonds18

About N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide

N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide (PubChem CID 44531136) has the molecular formula C28H41N5O6S and a molecular weight of 575.73 g/mol. Its IUPAC name is N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide
PubChem CID44531136
Molecular FormulaC28H41N5O6S
Molecular Weight575.73 g/mol
Exact Mass575.28
IUPAC NameN-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide
SMILESCCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1cccc(OC)c1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C28H41N5O6S/c1-5-9-24(33(38)18-34)22(16-19(2)3)26(36)31-23(27(37)32-28-30-14-15-40-28)12-6-7-13-29-25(35)20-10-8-11-21(17-20)39-4/h8,10-11,14-15,17-19,22-24,38H,5-7,9,12-13,16H2,1-4H3,(H,29,35)(H,31,36)(H,30,32,37)/t22-,23+,24+/m1/s1
InChIKeyBBZLVKPIBOFRDX-SGNDLWITSA-N
XLogP3.85
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

3-ethoxy-N-(2-thiazolyl)benzamide
CID 792393
N'-(2-methoxyethyl)-N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205555
3-Methoxy-N-[1-(thiazol-2-ylcarbamoylmethyl)-piperidin-4-yl]-benzamide
CID 3220977
N-(Isopropylcarbamoyl-methyl)-N-(4-methoxy-benzyl)-N'-thiazol-2-yl-succinamide
CID 3205474
N-(2-Methoxy-ethyl)-N-[(2-methoxy-ethylcarbamoyl)-(4-methoxy-phenyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205598
(2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71579558
N-(2-Methoxy-ethyl)-N-[(4-methoxy-phenyl)-(3-methyl-butylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205641
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 2666587
N-(4-amino-6-oxo-2-((2-oxo-2-(thiazol-2-ylamino)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135444026
N-(4-amino-6-oxo-2-((2-oxo-2-(thiazol-2-ylamino)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-4-ethoxybenzamide
CID 135705861
[1-(5-Fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]carbamic acid
CID 137353153
2-(Boc-amino)-2-(5-fluoro-2-methoxyphenyl)-N-(2-thiazolyl)acetamide
CID 153408848

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide?
The IUPAC name of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide (CID 44531136) is N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide?
The canonical SMILES for N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide is CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1cccc(OC)c1)C(=O)Nc1nccs1)N(O)C=O.
What is the InChIKey of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide?
The InChIKey is BBZLVKPIBOFRDX-SGNDLWITSA-N. The full InChI is InChI=1S/C28H41N5O6S/c1-5-9-24(33(38)18-34)22(16-19(2)3)26(36)31-23(27(37)32-28-30-14-15-40-28)12-6-7-13-29-25(35)20-10-8-11-21(17-20)39-4/h8,10-11,14-15,17-19,22-24,38H,5-7,9,12-13,16H2,1-4H3,(H,29,35)(H,31,36)(H,30,32,37)/t22-,23+,24+/m1/s1.
What are the key properties of N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide?
N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide has a molecular weight of 575.73 g/mol, XLogP of 3.85, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]-3-methoxybenzamide is sourced from PubChem (CID 44531136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).