(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid

C16H30N8O6 — CID 11430337

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 11430337) has the molecular formula C16H30N8O6 and a molecular weight of 430.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 11430337
• Molecular Formula: C16H30N8O6
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C16H30N8O6/c1-8(13(27)23-9(2)15(29)30)22-12(26)7-21-14(28)10(24-11(25)6-17)4-3-5-20-16(18)19/h8-10H,3-7,17H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)(H4,18,19,20)/t8-,9-,10-/m0/s1
• InChIKey: MQEWNNVMSFEJEO-GUBZILKMSA-N
• XLogP: -4.31
• TPSA: 244.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	-4.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid (CID 11430337) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is MQEWNNVMSFEJEO-GUBZILKMSA-N. The full InChI is InChI=1S/C16H30N8O6/c1-8(13(27)23-9(2)15(29)30)22-12(26)7-21-14(28)10(24-11(25)6-17)4-3-5-20-16(18)19/h8-10H,3-7,17H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)(H4,18,19,20)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 430.47 g/mol, XLogP of -4.31, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 11430337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).