4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C16H29N7O7 — CID 18233083

About 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18233083) has the molecular formula C16H29N7O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• PubChem CID: 18233083
• Molecular Formula: C16H29N7O7
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.21
• IUPAC Name: 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H29N7O7/c1-8(17)13(28)22-9(3-2-6-20-16(18)19)15(30)23-10(4-5-11(24)25)14(29)21-7-12(26)27/h8-10H,2-7,17H2,1H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H4,18,19,20)
• InChIKey: GCCADHBSDHWANH-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-3.58
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 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The IUPAC name of 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18233083) is 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The InChIKey is GCCADHBSDHWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O7/c1-8(17)13(28)22-9(3-2-6-20-16(18)19)15(30)23-10(4-5-11(24)25)14(29)21-7-12(26)27/h8-10H,2-7,17H2,1H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H4,18,19,20).

What are the key properties of 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 431.45 g/mol, XLogP of -3.58, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18233083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).