butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

C29H40N2O5S2 — CID 54230584

About butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate (PubChem CID 54230584) has the molecular formula C29H40N2O5S2 and a molecular weight of 560.78 g/mol. Its IUPAC name is butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
• PubChem CID: 54230584
• Molecular Formula: C29H40N2O5S2
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.24
• IUPAC Name: butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
• SMILES: CCCCOC(=O)C(CCc1ccccc1)N[C@H]1CSC[C@@H](c2cccs2)N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C29H40N2O5S2/c1-5-6-16-35-28(34)22(15-14-21-11-8-7-9-12-21)30-23-19-37-20-24(25-13-10-17-38-25)31(27(23)33)18-26(32)36-29(2,3)4/h7-13,17,22-24,30H,5-6,14-16,18-20H2,1-4H3/t22?,23-,24-/m0/s1
• InChIKey: QIYTVDPDWBLUQB-VYCPFJESSA-N
• XLogP: 5.01
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?

The IUPAC name of butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate (CID 54230584) is butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate.

What is the SMILES notation for butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?

The canonical SMILES for butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate is CCCCOC(=O)C(CCc1ccccc1)N[C@H]1CSC[C@@H](c2cccs2)N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?

The InChIKey is QIYTVDPDWBLUQB-VYCPFJESSA-N. The full InChI is InChI=1S/C29H40N2O5S2/c1-5-6-16-35-28(34)22(15-14-21-11-8-7-9-12-21)30-23-19-37-20-24(25-13-10-17-38-25)31(27(23)33)18-26(32)36-29(2,3)4/h7-13,17,22-24,30H,5-6,14-16,18-20H2,1-4H3/t22?,23-,24-/m0/s1.

What are the key properties of butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?

butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate has a molecular weight of 560.78 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 54230584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).