(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C43H59N9O7 — CID 175747737

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175747737) has the molecular formula C43H59N9O7 and a molecular weight of 814.00 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175747737
• Molecular Formula: C43H59N9O7
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.45
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@@H](C)[C@@H](N)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C43H59N9O7/c1-4-26(2)36(44)41(57)52-22-11-10-18-35(52)40(56)50-33(25-29-19-20-30-15-8-9-16-31(30)23-29)39(55)49-32(17-12-21-47-43(45)46)38(54)48-27(3)37(53)51-34(42(58)59)24-28-13-6-5-7-14-28/h5-9,13-16,19-20,23,26-27,32-36H,4,10-12,17-18,21-22,24-25,44H2,1-3H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)(H,58,59)(H4,45,46,47)/t26-,27+,32+,33+,34-,35+,36-/m1/s1
• InChIKey: LTQRTFLFVPIMJY-YSTPNDRYSA-N
• XLogP: 1.48
• TPSA: 264.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	8
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 (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 175747737) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is CC[C@@H](C)[C@@H](N)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LTQRTFLFVPIMJY-YSTPNDRYSA-N. The full InChI is InChI=1S/C43H59N9O7/c1-4-26(2)36(44)41(57)52-22-11-10-18-35(52)40(56)50-33(25-29-19-20-30-15-8-9-16-31(30)23-29)39(55)49-32(17-12-21-47-43(45)46)38(54)48-27(3)37(53)51-34(42(58)59)24-28-13-6-5-7-14-28/h5-9,13-16,19-20,23,26-27,32-36H,4,10-12,17-18,21-22,24-25,44H2,1-3H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)(H,58,59)(H4,45,46,47)/t26-,27+,32+,33+,34-,35+,36-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 814.00 g/mol, XLogP of 1.48, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]piperidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175747737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).