(4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C22H41N7O6 — CID 123632916

About (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 123632916) has the molecular formula C22H41N7O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 123632916
• Molecular Formula: C22H41N7O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.31
• IUPAC Name: (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)C(C)C
• InChI: InChI=1S/C22H41N7O6/c1-4-5-7-14(23)19(33)27-16(9-10-18(31)32)21(35)28-15(8-6-11-26-22(24)25)20(34)29-17(12-30)13(2)3/h12-17H,4-11,23H2,1-3H3,(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H4,24,25,26)/t14-,15-,16-,17+/m0/s1
• InChIKey: YRZPRWMSFRDDLT-LUKYLMHMSA-N
• XLogP: -1.27
• TPSA: 232.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 123632916) is (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YRZPRWMSFRDDLT-LUKYLMHMSA-N. The full InChI is InChI=1S/C22H41N7O6/c1-4-5-7-14(23)19(33)27-16(9-10-18(31)32)21(35)28-15(8-6-11-26-22(24)25)20(34)29-17(12-30)13(2)3/h12-17H,4-11,23H2,1-3H3,(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H4,24,25,26)/t14-,15-,16-,17+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 499.61 g/mol, XLogP of -1.27, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-aminohexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123632916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).