5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid

C29H39N3O5S — CID 144755210

About 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid

5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid (PubChem CID 144755210) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid
• PubChem CID: 144755210
• Molecular Formula: C29H39N3O5S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.26
• IUPAC Name: 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid
• SMILES: CC(C)(CC(C)(C)C(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H39N3O5S/c1-28(2,20-29(3,4)26(34)35)25(38)30-18-12-11-17-23(24(33)31-22-15-9-6-10-16-22)32-27(36)37-19-21-13-7-5-8-14-21/h5-10,13-16,23H,11-12,17-20H2,1-4H3,(H,30,38)(H,31,33)(H,32,36)(H,34,35)
• InChIKey: RMLPIGOEIICJAD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid?

The IUPAC name of 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid (CID 144755210) is 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid.

What is the SMILES notation for 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid?

The canonical SMILES for 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid is CC(C)(CC(C)(C)C(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)C(=O)O.

What is the InChIKey of 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid?

The InChIKey is RMLPIGOEIICJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-28(2,20-29(3,4)26(34)35)25(38)30-18-12-11-17-23(24(33)31-22-15-9-6-10-16-22)32-27(36)37-19-21-13-7-5-8-14-21/h5-10,13-16,23H,11-12,17-20H2,1-4H3,(H,30,38)(H,31,33)(H,32,36)(H,34,35).

What are the key properties of 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid?

5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid has a molecular weight of 541.71 g/mol, XLogP of 5.53, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid is sourced from PubChem (CID 144755210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).