(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C33H53N11O5 — CID 10439576

About (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 10439576) has the molecular formula C33H53N11O5 and a molecular weight of 683.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 10439576
• Molecular Formula: C33H53N11O5
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.42
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ncc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C33H53N11O5/c1-19(2)15-24(30(47)41-23(28(35)45)11-8-12-40-33(36)37)43-31(48)25(16-20(3)4)44-32(49)26(17-21-9-6-5-7-10-21)42-29(46)22(34)18-27-38-13-14-39-27/h5-7,9-10,13-14,19-20,22-26H,8,11-12,15-18,34H2,1-4H3,(H2,35,45)(H,38,39)(H,41,47)(H,42,46)(H,43,48)(H,44,49)(H4,36,37,40)/t22-,23-,24-,25-,26-/m0/s1
• InChIKey: RSWRQFAQKRGECC-LROMGURASA-N
• XLogP: -0.91
• TPSA: 278.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	-0.91
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 (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 10439576) is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ncc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is RSWRQFAQKRGECC-LROMGURASA-N. The full InChI is InChI=1S/C33H53N11O5/c1-19(2)15-24(30(47)41-23(28(35)45)11-8-12-40-33(36)37)43-31(48)25(16-20(3)4)44-32(49)26(17-21-9-6-5-7-10-21)42-29(46)22(34)18-27-38-13-14-39-27/h5-7,9-10,13-14,19-20,22-26H,8,11-12,15-18,34H2,1-4H3,(H2,35,45)(H,38,39)(H,41,47)(H,42,46)(H,43,48)(H,44,49)(H4,36,37,40)/t22-,23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 683.86 g/mol, XLogP of -0.91, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10439576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).