(2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide

C25H38N8O6S2 — CID 10886607

IUPAC(2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide
SMILESCCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C25H38N8O6S2/c1-4-8-20(33(37)16-34)18(15-17(2)3)22(35)30-19(23(36)31-25-29-13-14-40-25)9-7-12-28-24(26)32-41(38,39)21-10-5-6-11-27-21/h5-6,10-11,13-14,16-20,37H,4,7-9,12,15H2,1-3H3,(H,30,35)(H3,26,28,32)(H,29,31,36)/t18-,19+,20+/m1/s1
InChIKeyJERYKMOBMXUTFQ-AABGKKOBSA-N
MW610.76 g/mol
LogP1.71
Rot. Bonds17

About (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide

(2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide (PubChem CID 10886607) has the molecular formula C25H38N8O6S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide
PubChem CID10886607
Molecular FormulaC25H38N8O6S2
Molecular Weight610.76 g/mol
Exact Mass610.24
IUPAC Name(2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide
SMILESCCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C25H38N8O6S2/c1-4-8-20(33(37)16-34)18(15-17(2)3)22(35)30-19(23(36)31-25-29-13-14-40-25)9-7-12-28-24(26)32-41(38,39)21-10-5-6-11-27-21/h5-6,10-11,13-14,16-20,37H,4,7-9,12,15H2,1-3H3,(H,30,35)(H3,26,28,32)(H,29,31,36)/t18-,19+,20+/m1/s1
InChIKeyJERYKMOBMXUTFQ-AABGKKOBSA-N
XLogP1.71
TPSA209.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide with MolForge

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Related Compounds

N-[5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-[(5-methylthiophen-2-yl)methyl]hexanamide
CID 85356294
(2R,3S)-3-[formyl(hydroxy)amino]-N-[(2S)-5-[methyl-(nitrodiazenyl)amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)hexanamide
CID 90830053
3-[formyl(hydroxy)amino]-N-[6-imino-6-nitramido-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]-2-(2-methylpropyl)hexanamide
CID 136659919
(2R,3S)-N-[(2S)-5-[[amino(methanesulfonamido)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-4-methyl-2-[(4-methylcyclohexyl)methyl]pentanamide
CID 11124862
(2S,3R)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2R)-5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide
CID 135529029
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide
CID 91015129
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 91185443
(2R,3R)-3-methyl-2-phenyl-N-(1,3-thiazol-2-yl)pentanamide
CID 8762760
(2R)-4-methyl-N-(1,3-thiazol-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pentanamide
CID 164862469
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 55335123
N-[(2R)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-1H-pyrazole-5-carboxamide
CID 97143321
2-(2-methylpentanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 17358961

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide?
The IUPAC name of (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide (CID 10886607) is (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide?
The canonical SMILES for (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide is CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O.
What is the InChIKey of (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide?
The InChIKey is JERYKMOBMXUTFQ-AABGKKOBSA-N. The full InChI is InChI=1S/C25H38N8O6S2/c1-4-8-20(33(37)16-34)18(15-17(2)3)22(35)30-19(23(36)31-25-29-13-14-40-25)9-7-12-28-24(26)32-41(38,39)21-10-5-6-11-27-21/h5-6,10-11,13-14,16-20,37H,4,7-9,12,15H2,1-3H3,(H,30,35)(H3,26,28,32)(H,29,31,36)/t18-,19+,20+/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide?
(2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide has a molecular weight of 610.76 g/mol, XLogP of 1.71, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)hexanamide is sourced from PubChem (CID 10886607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).