(4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C19H34N8O8 — CID 25207004

About (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 25207004) has the molecular formula C19H34N8O8 and a molecular weight of 502.53 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 25207004
• Molecular Formula: C19H34N8O8
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.25
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H34N8O8/c1-9(26-16(32)11(20)4-3-7-23-19(21)22)15(31)27-12(5-6-14(29)30)17(33)24-8-13(28)25-10(2)18(34)35/h9-12H,3-8,20H2,1-2H3,(H,24,33)(H,25,28)(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,21,22,23)/t9-,10-,11-,12-/m0/s1
• InChIKey: IHCUSAMHUHVHMV-BJDJZHNGSA-N
• XLogP: -4.07
• TPSA: 281.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	-4.07
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 (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 25207004) is (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is IHCUSAMHUHVHMV-BJDJZHNGSA-N. The full InChI is InChI=1S/C19H34N8O8/c1-9(26-16(32)11(20)4-3-7-23-19(21)22)15(31)27-12(5-6-14(29)30)17(33)24-8-13(28)25-10(2)18(34)35/h9-12H,3-8,20H2,1-2H3,(H,24,33)(H,25,28)(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,21,22,23)/t9-,10-,11-,12-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 502.53 g/mol, XLogP of -4.07, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25207004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).