(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

C23H38N8O6S — CID 135529029

About (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

(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 (PubChem CID 135529029) has the molecular formula C23H38N8O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135529029
• Molecular Formula: C23H38N8O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.26
• IUPAC Name: (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
• SMILES: CCC[C@H]([C@H](CC1CCCCC1)C(=O)N[C@H](CCCN/C(N)=N\[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
• InChI: InChI=1S/C23H38N8O6S/c1-2-7-19(30(35)15-32)17(14-16-8-4-3-5-9-16)20(33)27-18(21(34)28-23-26-12-13-38-23)10-6-11-25-22(24)29-31(36)37/h12-13,15-19,35H,2-11,14H2,1H3,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m0/s1
• InChIKey: FWJFNXPZKLJJSG-IPMKNSEASA-N
• XLogP: 2.05
• TPSA: 205.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H]([C@H](CC1CCCCC1)C(=O)N[C@H](CCCN/C(N)=N\[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O.

What is the InChIKey of (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?

The InChIKey is FWJFNXPZKLJJSG-IPMKNSEASA-N. The full InChI is InChI=1S/C23H38N8O6S/c1-2-7-19(30(35)15-32)17(14-16-8-4-3-5-9-16)20(33)27-18(21(34)28-23-26-12-13-38-23)10-6-11-25-22(24)29-31(36)37/h12-13,15-19,35H,2-11,14H2,1H3,(H,27,33)(H3,24,25,29)(H,26,28,34)/t17-,18+,19+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 554.67 g/mol, XLogP of 2.05, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135529029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).