2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid

C26H40N6O6S — CID 70049996

About 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid

2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid (PubChem CID 70049996) has the molecular formula C26H40N6O6S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
• PubChem CID: 70049996
• Molecular Formula: C26H40N6O6S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C(=O)N(CC(=O)O)C2CC2)C1
• InChI: InChI=1S/C26H40N6O6S/c1-26(2,3)18-6-10-20(11-7-18)39(37,38)30-21(24(36)32(16-23(34)35)19-8-9-19)13-22(33)29-14-17-5-4-12-31(15-17)25(27)28/h6-7,10-11,17,19,21,30H,4-5,8-9,12-16H2,1-3H3,(H3,27,28)(H,29,33)(H,34,35)/t17-,21-/m0/s1
• InChIKey: UKWPHDDNNZBLAI-UWJYYQICSA-N
• XLogP: 0.82
• TPSA: 185.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid (CID 70049996) is 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C(=O)N(CC(=O)O)C2CC2)C1.

What is the InChIKey of 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

The InChIKey is UKWPHDDNNZBLAI-UWJYYQICSA-N. The full InChI is InChI=1S/C26H40N6O6S/c1-26(2,3)18-6-10-20(11-7-18)39(37,38)30-21(24(36)32(16-23(34)35)19-8-9-19)13-22(33)29-14-17-5-4-12-31(15-17)25(27)28/h6-7,10-11,17,19,21,30H,4-5,8-9,12-16H2,1-3H3,(H3,27,28)(H,29,33)(H,34,35)/t17-,21-/m0/s1.

What are the key properties of 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid has a molecular weight of 564.71 g/mol, XLogP of 0.82, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 70049996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).