(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide

C28H40N4O4S — CID 44531971

IUPAC(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)NC(C(=O)Nc1nccs1)C(CC)c1ccccc1)N(O)C=O
InChIInChI=1S/C28H40N4O4S/c1-3-11-24(32(36)19-33)23(18-20-12-7-5-8-13-20)26(34)30-25(27(35)31-28-29-16-17-37-28)22(4-2)21-14-9-6-10-15-21/h6,9-10,14-17,19-20,22-25,36H,3-5,7-8,11-13,18H2,1-2H3,(H,30,34)(H,29,31,35)/t22?,23-,24+,25?/m1/s1
InChIKeyNBZGVPFHHLUSOD-IYGKJRJHSA-N
MW528.72 g/mol
LogP5.36
Rot. Bonds14

About (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide

(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide (PubChem CID 44531971) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide
PubChem CID44531971
Molecular FormulaC28H40N4O4S
Molecular Weight528.72 g/mol
Exact Mass528.28
IUPAC Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)NC(C(=O)Nc1nccs1)C(CC)c1ccccc1)N(O)C=O
InChIInChI=1S/C28H40N4O4S/c1-3-11-24(32(36)19-33)23(18-20-12-7-5-8-13-20)26(34)30-25(27(35)31-28-29-16-17-37-28)22(4-2)21-14-9-6-10-15-21/h6,9-10,14-17,19-20,22-25,36H,3-5,7-8,11-13,18H2,1-2H3,(H,30,34)(H,29,31,35)/t22?,23-,24+,25?/m1/s1
InChIKeyNBZGVPFHHLUSOD-IYGKJRJHSA-N
XLogP5.36
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide?
The IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide (CID 44531971) is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide.
What is the SMILES notation for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide?
The canonical SMILES for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide is CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)NC(C(=O)Nc1nccs1)C(CC)c1ccccc1)N(O)C=O.
What is the InChIKey of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide?
The InChIKey is NBZGVPFHHLUSOD-IYGKJRJHSA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-3-11-24(32(36)19-33)23(18-20-12-7-5-8-13-20)26(34)30-25(27(35)31-28-29-16-17-37-28)22(4-2)21-14-9-6-10-15-21/h6,9-10,14-17,19-20,22-25,36H,3-5,7-8,11-13,18H2,1-2H3,(H,30,34)(H,29,31,35)/t22?,23-,24+,25?/m1/s1.
What are the key properties of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide?
(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide has a molecular weight of 528.72 g/mol, XLogP of 5.36, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide is sourced from PubChem (CID 44531971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).