(3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C22H33N7O8 — CID 124930877

About (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 124930877) has the molecular formula C22H33N7O8 and a molecular weight of 523.55 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 124930877
• Molecular Formula: C22H33N7O8
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.24
• IUPAC Name: (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)O
• InChI: InChI=1S/C22H33N7O8/c23-13(7-4-8-26-22(24)25)18(33)27-14(9-12-5-2-1-3-6-12)19(34)28-15(10-17(31)32)20(35)29-16(11-30)21(36)37/h1-3,5-6,13-16,30H,4,7-11,23H2,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)(H4,24,25,26)/t13-,14+,15+,16+/m0/s1
• InChIKey: SAGYNNXCQOFQHW-ZJIFWQFVSA-N
• XLogP: -3.38
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 124930877) is (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)O.

What is the InChIKey of (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is SAGYNNXCQOFQHW-ZJIFWQFVSA-N. The full InChI is InChI=1S/C22H33N7O8/c23-13(7-4-8-26-22(24)25)18(33)27-14(9-12-5-2-1-3-6-12)19(34)28-15(10-17(31)32)20(35)29-16(11-30)21(36)37/h1-3,5-6,13-16,30H,4,7-11,23H2,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)(H4,24,25,26)/t13-,14+,15+,16+/m0/s1.

What are the key properties of (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

(3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 523.55 g/mol, XLogP of -3.38, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 124930877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).