(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide

C23H41N3O3S2 — CID 88555886

About (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide

(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide (PubChem CID 88555886) has the molecular formula C23H41N3O3S2 and a molecular weight of 471.73 g/mol. Its IUPAC name is (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
• PubChem CID: 88555886
• Molecular Formula: C23H41N3O3S2
• Molecular Weight: 471.73 g/mol
• Exact Mass: 471.26
• IUPAC Name: (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCSC)NC[C@@H](N)CS
• InChI: InChI=1S/C23H41N3O3S2/c1-4-17(2)21(25-13-19(24)16-30)15-29-22(12-18-8-6-5-7-9-18)23(28)26-20(14-27)10-11-31-3/h5-9,17,19-22,25,27,30H,4,10-16,24H2,1-3H3,(H,26,28)/t17-,19+,20-,21+,22-/m0/s1
• InChIKey: CYAXEPHKZUGKLJ-NDYOWHOSSA-N
• XLogP: 2.11
• TPSA: 96.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.73
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide (CID 88555886) is (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide is CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCSC)NC[C@@H](N)CS.

What is the InChIKey of (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?

The InChIKey is CYAXEPHKZUGKLJ-NDYOWHOSSA-N. The full InChI is InChI=1S/C23H41N3O3S2/c1-4-17(2)21(25-13-19(24)16-30)15-29-22(12-18-8-6-5-7-9-18)23(28)26-20(14-27)10-11-31-3/h5-9,17,19-22,25,27,30H,4,10-16,24H2,1-3H3,(H,26,28)/t17-,19+,20-,21+,22-/m0/s1.

What are the key properties of (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?

(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide has a molecular weight of 471.73 g/mol, XLogP of 2.11, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 88555886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).