(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C29H45N9O8 — CID 10153441

About (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10153441) has the molecular formula C29H45N9O8 and a molecular weight of 647.73 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10153441
• Molecular Formula: C29H45N9O8
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.34
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C29H45N9O8/c1-16(27(44)38-13-7-11-21(38)28(45)46)35-22(40)15-34-24(41)19(10-6-12-33-29(31)32)36-25(42)20(14-18-8-4-3-5-9-18)37-26(43)23(30)17(2)39/h3-5,8-9,16-17,19-21,23,39H,6-7,10-15,30H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)(H,37,43)(H,45,46)(H4,31,32,33)/t16-,17+,19-,20-,21-,23-/m0/s1
• InChIKey: LGNVPMUJJJLQHG-WZZXNIEWSA-N
• XLogP: -3.34
• TPSA: 284.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	9
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)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 10153441) is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LGNVPMUJJJLQHG-WZZXNIEWSA-N. The full InChI is InChI=1S/C29H45N9O8/c1-16(27(44)38-13-7-11-21(38)28(45)46)35-22(40)15-34-24(41)19(10-6-12-33-29(31)32)36-25(42)20(14-18-8-4-3-5-9-18)37-26(43)23(30)17(2)39/h3-5,8-9,16-17,19-21,23,39H,6-7,10-15,30H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)(H,37,43)(H,45,46)(H4,31,32,33)/t16-,17+,19-,20-,21-,23-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 647.73 g/mol, XLogP of -3.34, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10153441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).