3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium

C35H44N4O7PS2+ — CID 138521888

About 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium

3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium (PubChem CID 138521888) has the molecular formula C35H44N4O7PS2+ and a molecular weight of 727.87 g/mol. Its IUPAC name is 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium
• PubChem CID: 138521888
• Molecular Formula: C35H44N4O7PS2+
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.24
• IUPAC Name: 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium
• SMILES: COC(=O)CNC(=O)[C@H](CSSCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OC
• InChI: InChI=1S/C35H43N4O7PS2/c1-45-33(42)23-38-34(43)30(39-31(40)20-19-29(36)35(44)46-2)24-48-49-25-32(41)37-21-12-22-47(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,29-30H,12,19-25,36H2,1-2H3,(H2-,37,38,39,40,41,43)/p+1/t29-,30-/m0/s1
• InChIKey: IEQCVSSEVSHTNC-KYJUHHDHSA-O
• XLogP: 1.92
• TPSA: 165.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium?

The IUPAC name of 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium (CID 138521888) is 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium.

What is the SMILES notation for 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium?

The canonical SMILES for 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium is COC(=O)CNC(=O)[C@H](CSSCC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OC.

What is the InChIKey of 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium?

The InChIKey is IEQCVSSEVSHTNC-KYJUHHDHSA-O. The full InChI is InChI=1S/C35H43N4O7PS2/c1-45-33(42)23-38-34(43)30(39-31(40)20-19-29(36)35(44)46-2)24-48-49-25-32(41)37-21-12-22-47(26-13-6-3-7-14-26,27-15-8-4-9-16-27)28-17-10-5-11-18-28/h3-11,13-18,29-30H,12,19-25,36H2,1-2H3,(H2-,37,38,39,40,41,43)/p+1/t29-,30-/m0/s1.

What are the key properties of 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium?

3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium has a molecular weight of 727.87 g/mol, XLogP of 1.92, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]acetyl]amino]propyl-triphenylphosphanium is sourced from PubChem (CID 138521888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).