(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide

C33H41N7O4 — CID 122193308

About (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide

(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide (PubChem CID 122193308) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
• PubChem CID: 122193308
• Molecular Formula: C33H41N7O4
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.32
• IUPAC Name: (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
• SMILES: [H]/N=C(\N)c1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1
• InChI: InChI=1S/C33H41N7O4/c34-20-8-7-13-26(32(43)40-29(31(37)42)24-11-5-2-6-12-24)39-33(44)27(21-23-14-17-25(18-15-23)30(35)36)38-28(41)19-16-22-9-3-1-4-10-22/h1-6,9-12,14-15,17-18,26-27,29H,7-8,13,16,19-21,34H2,(H3,35,36)(H2,37,42)(H,38,41)(H,39,44)(H,40,43)/t26-,27-,29-/m0/s1
• InChIKey: OHXKVPNWGHPOFV-YCVJPRETSA-N
• XLogP: 1.59
• TPSA: 206.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide (CID 122193308) is (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide is [H]/N=C(\N)c1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1.

What is the InChIKey of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?

The InChIKey is OHXKVPNWGHPOFV-YCVJPRETSA-N. The full InChI is InChI=1S/C33H41N7O4/c34-20-8-7-13-26(32(43)40-29(31(37)42)24-11-5-2-6-12-24)39-33(44)27(21-23-14-17-25(18-15-23)30(35)36)38-28(41)19-16-22-9-3-1-4-10-22/h1-6,9-12,14-15,17-18,26-27,29H,7-8,13,16,19-21,34H2,(H3,35,36)(H2,37,42)(H,38,41)(H,39,44)(H,40,43)/t26-,27-,29-/m0/s1.

What are the key properties of (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide?

(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide has a molecular weight of 599.74 g/mol, XLogP of 1.59, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide is sourced from PubChem (CID 122193308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).