(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide

C24H41N5O6S2 — CID 44532132

IUPAC(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCNS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C24H41N5O6S2/c1-3-9-21(29(33)17-30)19(16-18-10-5-4-6-11-18)22(31)27-20(12-7-8-13-26-37(2,34)35)23(32)28-24-25-14-15-36-24/h14-15,17-21,26,33H,3-13,16H2,1-2H3,(H,27,31)(H,25,28,32)/t19-,20+,21+/m1/s1
InChIKeyBHFFRPGXBLMVNT-HKBOAZHASA-N
MW559.76 g/mol
LogP2.89
Rot. Bonds17

About (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide

(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide (PubChem CID 44532132) has the molecular formula C24H41N5O6S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide.

Molecular Properties

Compound Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide
PubChem CID44532132
Molecular FormulaC24H41N5O6S2
Molecular Weight559.76 g/mol
Exact Mass559.25
IUPAC Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCNS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C24H41N5O6S2/c1-3-9-21(29(33)17-30)19(16-18-10-5-4-6-11-18)22(31)27-20(12-7-8-13-26-37(2,34)35)23(32)28-24-25-14-15-36-24/h14-15,17-21,26,33H,3-13,16H2,1-2H3,(H,27,31)(H,25,28,32)/t19-,20+,21+/m1/s1
InChIKeyBHFFRPGXBLMVNT-HKBOAZHASA-N
XLogP2.89
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 52.89
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'}

Analyze (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide?
The IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide (CID 44532132) is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide.
What is the SMILES notation for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide?
The canonical SMILES for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide is CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCNS(C)(=O)=O)C(=O)Nc1nccs1)N(O)C=O.
What is the InChIKey of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide?
The InChIKey is BHFFRPGXBLMVNT-HKBOAZHASA-N. The full InChI is InChI=1S/C24H41N5O6S2/c1-3-9-21(29(33)17-30)19(16-18-10-5-4-6-11-18)22(31)27-20(12-7-8-13-26-37(2,34)35)23(32)28-24-25-14-15-36-24/h14-15,17-21,26,33H,3-13,16H2,1-2H3,(H,27,31)(H,25,28,32)/t19-,20+,21+/m1/s1.
What are the key properties of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide?
(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide has a molecular weight of 559.76 g/mol, XLogP of 2.89, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[(2S)-6-(methanesulfonamido)-1-oxo-1-(1,3-thiazol-2-ylamino)hexan-2-yl]hexanamide is sourced from PubChem (CID 44532132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).