(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide

C22H30N8O5S — CID 122222910

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide (PubChem CID 122222910) has the molecular formula C22H30N8O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide
• PubChem CID: 122222910
• Molecular Formula: C22H30N8O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.21
• IUPAC Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide
• SMILES: NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCC(N)=O
• InChI: InChI=1S/C22H30N8O5S/c23-8-19(32)28-16(7-14-9-25-12-27-14)22(35)29-15(6-13-4-2-1-3-5-13)21(34)30-17(11-36)20(33)26-10-18(24)31/h1-5,9,12,15-17,36H,6-8,10-11,23H2,(H2,24,31)(H,25,27)(H,26,33)(H,28,32)(H,29,35)(H,30,34)/t15-,16-,17-/m0/s1
• InChIKey: HUNWEDRKFJXYBD-ULQDDVLXSA-N
• XLogP: -2.86
• TPSA: 214.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide (CID 122222910) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide is NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide?

The InChIKey is HUNWEDRKFJXYBD-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H30N8O5S/c23-8-19(32)28-16(7-14-9-25-12-27-14)22(35)29-15(6-13-4-2-1-3-5-13)21(34)30-17(11-36)20(33)26-10-18(24)31/h1-5,9,12,15-17,36H,6-8,10-11,23H2,(H2,24,31)(H,25,27)(H,26,33)(H,28,32)(H,29,35)(H,30,34)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide?

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 518.60 g/mol, XLogP of -2.86, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 122222910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).