(4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid

C20H38N6O5 — CID 118885405

About (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid

(4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid (PubChem CID 118885405) has the molecular formula C20H38N6O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid
• PubChem CID: 118885405
• Molecular Formula: C20H38N6O5
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.29
• IUPAC Name: (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid
• SMILES: CCC(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(N)N)NN1CCC[C@H]1C=O
• InChI: InChI=1S/C20H38N6O5/c1-3-13(2)18(30)15(8-9-17(28)29)24-19(31)16(7-4-10-23-20(21)22)25-26-11-5-6-14(26)12-27/h12-16,20,23,25H,3-11,21-22H2,1-2H3,(H,24,31)(H,28,29)/t13?,14-,15-,16-/m0/s1
• InChIKey: KNPCXXCKFTYSDL-JFKGFPBSSA-N
• XLogP: -0.94
• TPSA: 179.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid?

The IUPAC name of (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid (CID 118885405) is (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid is CCC(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(N)N)NN1CCC[C@H]1C=O.

What is the InChIKey of (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid?

The InChIKey is KNPCXXCKFTYSDL-JFKGFPBSSA-N. The full InChI is InChI=1S/C20H38N6O5/c1-3-13(2)18(30)15(8-9-17(28)29)24-19(31)16(7-4-10-23-20(21)22)25-26-11-5-6-14(26)12-27/h12-16,20,23,25H,3-11,21-22H2,1-2H3,(H,24,31)(H,28,29)/t13?,14-,15-,16-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid?

(4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid has a molecular weight of 442.56 g/mol, XLogP of -0.94, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-2-formylpyrrolidin-1-yl]amino]pentanoyl]amino]-6-methyl-5-oxooctanoic acid is sourced from PubChem (CID 118885405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).