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

C31H37N3O6PS2+ — CID 138522022

IUPAC[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
SMILESCOC(=O)CNC(=O)[C@H](CSSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C31H36N3O6PS2/c1-39-29(36)20-33-30(37)27(34-28(35)19-18-26(32)31(38)40-2)21-42-43-22-41(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26-27H,18-22,32H2,1-2H3,(H-,33,34,35,37)/p+1/t26-,27-/m0/s1
InChIKeyDDKFNIJJAYHYPF-SVBPBHIXSA-O
MW642.76 g/mol
LogP2.37
Rot. Bonds16

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

[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium (PubChem CID 138522022) has the molecular formula C31H37N3O6PS2+ and a molecular weight of 642.76 g/mol. Its IUPAC name is [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
PubChem CID138522022
Molecular FormulaC31H37N3O6PS2+
Molecular Weight642.76 g/mol
Exact Mass642.19
IUPAC Name[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
SMILESCOC(=O)CNC(=O)[C@H](CSSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C31H36N3O6PS2/c1-39-29(36)20-33-30(37)27(34-28(35)19-18-26(32)31(38)40-2)21-42-43-22-41(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26-27H,18-22,32H2,1-2H3,(H-,33,34,35,37)/p+1/t26-,27-/m0/s1
InChIKeyDDKFNIJJAYHYPF-SVBPBHIXSA-O
XLogP2.37
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.76
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138521827
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
[5-[[(2S)-1-methoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-[[(2R)-3-[(2-methoxy-2-oxoethyl)amino]-2-[[(4S)-5-methoxy-5-oxo-4-(5-triphenylphosphaniumylpentanoylamino)pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138532286
2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]ethyl-triphenylphosphanium bromide
CID 138521721
[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium
CID 138521724
3-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]propyl-triphenylphosphanium bromide
CID 138521803
methyl (2S)-2-amino-5-[[(2R)-3-[3-[bromo(triphenyl)-λ5-phosphanyl]propyldisulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080527
[2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-2-oxoethyl]-triphenylphosphanium bromide
CID 138521854
[5-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium bromide
CID 138521707
[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
CID 138521923
methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080410
[5-[[5-[[3-[[2-[(4-acetamido-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-methoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521688

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium?
The IUPAC name of [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium (CID 138522022) is [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium.
What is the SMILES notation for [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium?
The canonical SMILES for [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium is COC(=O)CNC(=O)[C@H](CSSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OC.
What is the InChIKey of [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium?
The InChIKey is DDKFNIJJAYHYPF-SVBPBHIXSA-O. The full InChI is InChI=1S/C31H36N3O6PS2/c1-39-29(36)20-33-30(37)27(34-28(35)19-18-26(32)31(38)40-2)21-42-43-22-41(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26-27H,18-22,32H2,1-2H3,(H-,33,34,35,37)/p+1/t26-,27-/m0/s1.
What are the key properties of [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium?
[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium has a molecular weight of 642.76 g/mol, XLogP of 2.37, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium is sourced from PubChem (CID 138522022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).