(2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide

C18H34N2O3S3 — CID 158178822

About (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide

(2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide (PubChem CID 158178822) has the molecular formula C18H34N2O3S3 and a molecular weight of 422.68 g/mol. Its IUPAC name is (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide.

Molecular Properties

• Compound Name: (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
• PubChem CID: 158178822
• Molecular Formula: C18H34N2O3S3
• Molecular Weight: 422.68 g/mol
• Exact Mass: 422.17
• IUPAC Name: (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
• SMILES: CCCC(=O)[C@](C)(CS)NC(=O)[C@](C)(CS)CC(=O)[C@](C)(CS)NCC
• InChI: InChI=1S/C18H34N2O3S3/c1-6-8-13(21)18(5,12-26)20-15(23)16(3,10-24)9-14(22)17(4,11-25)19-7-2/h19,24-26H,6-12H2,1-5H3,(H,20,23)/t16-,17-,18-/m0/s1
• InChIKey: VMUSTUIFPJUXCI-BZSNNMDCSA-N
• XLogP: 2.35
• TPSA: 75.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.68
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?

The IUPAC name of (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide (CID 158178822) is (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide.

What is the SMILES notation for (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?

The canonical SMILES for (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide is CCCC(=O)[C@](C)(CS)NC(=O)[C@](C)(CS)CC(=O)[C@](C)(CS)NCC.

What is the InChIKey of (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?

The InChIKey is VMUSTUIFPJUXCI-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H34N2O3S3/c1-6-8-13(21)18(5,12-26)20-15(23)16(3,10-24)9-14(22)17(4,11-25)19-7-2/h19,24-26H,6-12H2,1-5H3,(H,20,23)/t16-,17-,18-/m0/s1.

What are the key properties of (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide?

(2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide has a molecular weight of 422.68 g/mol, XLogP of 2.35, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-(ethylamino)-2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-1-sulfanylhexan-2-yl]-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide is sourced from PubChem (CID 158178822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).