(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid

C21H38N8O8 — CID 134825196

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 134825196) has the molecular formula C21H38N8O8 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 134825196
• Molecular Formula: C21H38N8O8
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C21H38N8O8/c1-10(2)7-14(20(36)37)28-18(34)13(8-16(22)32)27-19(35)15(9-30)29-17(33)12(26-11(3)31)5-4-6-25-21(23)24/h10,12-15,30H,4-9H2,1-3H3,(H2,22,32)(H,26,31)(H,27,35)(H,28,34)(H,29,33)(H,36,37)(H4,23,24,25)/t12-,13-,14-,15-/m0/s1
• InChIKey: LNOXXGFHAUUMFB-AJNGGQMLSA-N
• XLogP: -4.00
• TPSA: 281.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	-4.00
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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 134825196) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is LNOXXGFHAUUMFB-AJNGGQMLSA-N. The full InChI is InChI=1S/C21H38N8O8/c1-10(2)7-14(20(36)37)28-18(34)13(8-16(22)32)27-19(35)15(9-30)29-17(33)12(26-11(3)31)5-4-6-25-21(23)24/h10,12-15,30H,4-9H2,1-3H3,(H2,22,32)(H,26,31)(H,27,35)(H,28,34)(H,29,33)(H,36,37)(H4,23,24,25)/t12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 530.58 g/mol, XLogP of -4.00, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134825196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).