propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

C26H45N3O6S2 — CID 6610261

About propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate (PubChem CID 6610261) has the molecular formula C26H45N3O6S2 and a molecular weight of 559.80 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate
• PubChem CID: 6610261
• Molecular Formula: C26H45N3O6S2
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.27
• IUPAC Name: propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate
• SMILES: CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NCC(N)CS
• InChI: InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21?,22+,23-,24+/m1/s1
• InChIKey: PGOKBMWPBDRDGN-VPLSZDNISA-N
• XLogP: 1.75
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate (CID 6610261) is propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate is CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NCC(N)CS.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

The InChIKey is PGOKBMWPBDRDGN-VPLSZDNISA-N. The full InChI is InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21?,22+,23-,24+/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate?

propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate has a molecular weight of 559.80 g/mol, XLogP of 1.75, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-sulfanylpropyl)amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 6610261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).