(2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid

C33H47N11O7 — CID 66619516

About (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 66619516) has the molecular formula C33H47N11O7 and a molecular weight of 709.81 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 66619516
• Molecular Formula: C33H47N11O7
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.37
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O
• InChI: InChI=1S/C33H47N11O7/c1-19(30(48)44-17-21(13-26(44)32(50)51)20-7-3-2-4-8-20)40-29(47)25-10-6-12-43(25)31(49)23(9-5-11-38-33(35)36)42-28(46)24(41-27(45)15-34)14-22-16-37-18-39-22/h2-4,7-8,16,18-19,21,23-26H,5-6,9-15,17,34H2,1H3,(H,37,39)(H,40,47)(H,41,45)(H,42,46)(H,50,51)(H4,35,36,38)/t19-,21+,23-,24-,25-,26-/m0/s1
• InChIKey: LEISVNMKWWEBBP-YFQYAMMCSA-N
• XLogP: -2.10
• TPSA: 284.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 66619516) is (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is LEISVNMKWWEBBP-YFQYAMMCSA-N. The full InChI is InChI=1S/C33H47N11O7/c1-19(30(48)44-17-21(13-26(44)32(50)51)20-7-3-2-4-8-20)40-29(47)25-10-6-12-43(25)31(49)23(9-5-11-38-33(35)36)42-28(46)24(41-27(45)15-34)14-22-16-37-18-39-22/h2-4,7-8,16,18-19,21,23-26H,5-6,9-15,17,34H2,1H3,(H,37,39)(H,40,47)(H,41,45)(H,42,46)(H,50,51)(H4,35,36,38)/t19-,21+,23-,24-,25-,26-/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?

(2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 709.81 g/mol, XLogP of -2.10, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66619516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).