tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

C26H38N4O5S — CID 159513743

About tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (PubChem CID 159513743) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 159513743
• Molecular Formula: C26H38N4O5S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.26
• IUPAC Name: tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
• SMILES: CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CN=C=S)cc1
• InChI: InChI=1S/C26H38N4O5S/c1-17(2)20(14-23(32)35-26(3,4)5)24(33)30-21(7-6-12-29-25(27)34)22(31)13-18-8-10-19(11-9-18)15-28-16-36/h8-11,17,20-21H,6-7,12-15H2,1-5H3,(H,30,33)(H3,27,29,34)/t20-,21-/m0/s1
• InChIKey: VGWHSBOAGZIKRF-SFTDATJTSA-N
• XLogP: 3.34
• TPSA: 139.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (CID 159513743) is tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CN=C=S)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is VGWHSBOAGZIKRF-SFTDATJTSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-17(2)20(14-23(32)35-26(3,4)5)24(33)30-21(7-6-12-29-25(27)34)22(31)13-18-8-10-19(11-9-18)15-28-16-36/h8-11,17,20-21H,6-7,12-15H2,1-5H3,(H,30,33)(H3,27,29,34)/t20-,21-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?

tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 518.68 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(isothiocyanatomethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 159513743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).