(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide

C26H35N3O3S2 — CID 56998001

About (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide

(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide (PubChem CID 56998001) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide
• PubChem CID: 56998001
• Molecular Formula: C26H35N3O3S2
• Molecular Weight: 501.72 g/mol
• Exact Mass: 501.21
• IUPAC Name: (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide
• SMILES: N[C@@H](CC1CCCCC1)C(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1
• InChI: InChI=1S/C26H35N3O3S2/c27-21(15-18-7-2-1-3-8-18)25(31)28-20-10-6-9-19(16-20)22-11-12-23(34-22)26(17-24(30)29-32)13-4-5-14-33-26/h6,9-12,16,18,21,32H,1-5,7-8,13-15,17,27H2,(H,28,31)(H,29,30)/t21-,26-/m0/s1
• InChIKey: XWSZARPOJBALBX-LVXARBLLSA-N
• XLogP: 5.66
• TPSA: 104.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide?

The IUPAC name of (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide (CID 56998001) is (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide?

The canonical SMILES for (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide is N[C@@H](CC1CCCCC1)C(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1.

What is the InChIKey of (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide?

The InChIKey is XWSZARPOJBALBX-LVXARBLLSA-N. The full InChI is InChI=1S/C26H35N3O3S2/c27-21(15-18-7-2-1-3-8-18)25(31)28-20-10-6-9-19(16-20)22-11-12-23(34-22)26(17-24(30)29-32)13-4-5-14-33-26/h6,9-12,16,18,21,32H,1-5,7-8,13-15,17,27H2,(H,28,31)(H,29,30)/t21-,26-/m0/s1.

What are the key properties of (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide?

(2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide has a molecular weight of 501.72 g/mol, XLogP of 5.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-cyclohexyl-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]propanamide is sourced from PubChem (CID 56998001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).