(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride

C20H40ClN5O4 — CID 174579575

About (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride

(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride (PubChem CID 174579575) has the molecular formula C20H40ClN5O4 and a molecular weight of 450.02 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride
• PubChem CID: 174579575
• Molecular Formula: C20H40ClN5O4
• Molecular Weight: 450.02 g/mol
• Exact Mass: 449.28
• IUPAC Name: (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride
• SMILES: CC(C)CCNNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCN)C(=O)O.Cl
• InChI: InChI=1S/C20H39N5O4.ClH/c1-14(2)10-12-22-25-18(26)17(13-15-7-4-3-5-8-15)24-20(29)23-16(19(27)28)9-6-11-21;/h14-17,22H,3-13,21H2,1-2H3,(H,25,26)(H,27,28)(H2,23,24,29);1H/t16-,17+;/m0./s1
• InChIKey: QSIWWVFRIGAPOW-MCJVGQIASA-N
• XLogP: 1.91
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.02
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride?

The IUPAC name of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride (CID 174579575) is (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride.

What is the SMILES notation for (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride?

The canonical SMILES for (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride is CC(C)CCNNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCN)C(=O)O.Cl.

What is the InChIKey of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride?

The InChIKey is QSIWWVFRIGAPOW-MCJVGQIASA-N. The full InChI is InChI=1S/C20H39N5O4.ClH/c1-14(2)10-12-22-25-18(26)17(13-15-7-4-3-5-8-15)24-20(29)23-16(19(27)28)9-6-11-21;/h14-17,22H,3-13,21H2,1-2H3,(H,25,26)(H,27,28)(H2,23,24,29);1H/t16-,17+;/m0./s1.

What are the key properties of (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride?

(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride has a molecular weight of 450.02 g/mol, XLogP of 1.91, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 174579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).