2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C31H49N10O12P — CID 11083281

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 11083281) has the molecular formula C31H49N10O12P and a molecular weight of 784.76 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 11083281
• Molecular Formula: C31H49N10O12P
• Molecular Weight: 784.76 g/mol
• Exact Mass: 784.33
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C31H49N10O12P/c1-17(37-28(48)21(38-18(2)42)10-11-24(32)43)26(46)39-22(12-14-54(51,52)53)29(49)41-23(15-19-7-4-3-5-8-19)30(50)40-20(9-6-13-35-31(33)34)27(47)36-16-25(44)45/h3-5,7-8,17,20-23H,6,9-16H2,1-2H3,(H2,32,43)(H,36,47)(H,37,48)(H,38,42)(H,39,46)(H,40,50)(H,41,49)(H,44,45)(H4,33,34,35)(H2,51,52,53)/t17-,20-,21-,22-,23-/m0/s1
• InChIKey: LRGUFIREOPGOSA-RSYUGDCRSA-N
• XLogP: -4.22
• TPSA: 376.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.76
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 11083281) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The InChIKey is LRGUFIREOPGOSA-RSYUGDCRSA-N. The full InChI is InChI=1S/C31H49N10O12P/c1-17(37-28(48)21(38-18(2)42)10-11-24(32)43)26(46)39-22(12-14-54(51,52)53)29(49)41-23(15-19-7-4-3-5-8-19)30(50)40-20(9-6-13-35-31(33)34)27(47)36-16-25(44)45/h3-5,7-8,17,20-23H,6,9-16H2,1-2H3,(H2,32,43)(H,36,47)(H,37,48)(H,38,42)(H,39,46)(H,40,50)(H,41,49)(H,44,45)(H4,33,34,35)(H2,51,52,53)/t17-,20-,21-,22-,23-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 784.76 g/mol, XLogP of -4.22, 24 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-phosphonobutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 11083281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).