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

C27H36N8O6S3 — CID 85356294

IUPACN-[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
SMILESCCCC(C(Cc1ccc(C)s1)C(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C27H36N8O6S3/c1-3-7-22(35(39)17-36)20(16-19-11-10-18(2)43-19)24(37)32-21(25(38)33-27-31-14-15-42-27)8-6-13-30-26(28)34-44(40,41)23-9-4-5-12-29-23/h4-5,9-12,14-15,17,20-22,39H,3,6-8,13,16H2,1-2H3,(H,32,37)(H3,28,30,34)(H,31,33,38)
InChIKeyVUYBRUBUOZYSQS-UHFFFAOYSA-N
MW664.84 g/mol
LogP2.28
Rot. Bonds17

About 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

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 (PubChem CID 85356294) has the molecular formula C27H36N8O6S3 and a molecular weight of 664.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID85356294
Molecular FormulaC27H36N8O6S3
Molecular Weight664.84 g/mol
Exact Mass664.19
IUPAC NameN-[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
SMILESCCCC(C(Cc1ccc(C)s1)C(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C27H36N8O6S3/c1-3-7-22(35(39)17-36)20(16-19-11-10-18(2)43-19)24(37)32-21(25(38)33-27-31-14-15-42-27)8-6-13-30-26(28)34-44(40,41)23-9-4-5-12-29-23/h4-5,9-12,14-15,17,20-22,39H,3,6-8,13,16H2,1-2H3,(H,32,37)(H3,28,30,34)(H,31,33,38)
InChIKeyVUYBRUBUOZYSQS-UHFFFAOYSA-N
XLogP2.28
TPSA209.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C(Cc1ccc(C)s1)C(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O.
What is the InChIKey of 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?
The InChIKey is VUYBRUBUOZYSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O6S3/c1-3-7-22(35(39)17-36)20(16-19-11-10-18(2)43-19)24(37)32-21(25(38)33-27-31-14-15-42-27)8-6-13-30-26(28)34-44(40,41)23-9-4-5-12-29-23/h4-5,9-12,14-15,17,20-22,39H,3,6-8,13,16H2,1-2H3,(H,32,37)(H3,28,30,34)(H,31,33,38).
What are the key properties of 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?
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 has a molecular weight of 664.84 g/mol, XLogP of 2.28, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85356294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).