[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide

C35H43BrN3O7PS — CID 138521923

IUPAC[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
SMILESCCOC(=O)CNC(=O)C(CSC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OCC.[Br-]
InChIInChI=1S/C35H42N3O7PS.BrH/c1-3-44-32(40)24-37-34(42)30(38-31(39)21-20-29(36)35(43)45-4-2)25-47-33(41)22-23-46(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28;/h5-19,29-30H,3-4,20-25,36H2,1-2H3,(H-,37,38,39,42);1H
InChIKeyOZWCGWVRGNBSAO-UHFFFAOYSA-N
MW760.69 g/mol
LogP-0.53
Rot. Bonds18

About [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide

[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide (PubChem CID 138521923) has the molecular formula C35H43BrN3O7PS and a molecular weight of 760.69 g/mol. Its IUPAC name is [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
PubChem CID138521923
Molecular FormulaC35H43BrN3O7PS
Molecular Weight760.69 g/mol
Exact Mass759.17
IUPAC Name[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
SMILESCCOC(=O)CNC(=O)C(CSC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OCC.[Br-]
InChIInChI=1S/C35H42N3O7PS.BrH/c1-3-44-32(40)24-37-34(42)30(38-31(39)21-20-29(36)35(43)45-4-2)25-47-33(41)22-23-46(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28;/h5-19,29-30H,3-4,20-25,36H2,1-2H3,(H-,37,38,39,42);1H
InChIKeyOZWCGWVRGNBSAO-UHFFFAOYSA-N
XLogP-0.53
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.69
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[5-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium bromide
CID 138521707
[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium
CID 138521724
[2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-2-oxoethyl]-triphenylphosphanium bromide
CID 138521854
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
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
[[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138521827
ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080454
methyl 2-amino-5-[[3-[3-[bromo(triphenyl)-λ5-phosphanyl]propanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080446
ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080489
[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521870
[[(2R)-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]methyl-triphenylphosphanium
CID 138522022
[5-[[5-[[3-[[2-[(4-acetamido-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-ethoxy-1-oxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
CID 138521952

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide?
The IUPAC name of [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide (CID 138521923) is [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide.
What is the SMILES notation for [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide?
The canonical SMILES for [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide is CCOC(=O)CNC(=O)C(CSC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(N)C(=O)OCC.[Br-].
What is the InChIKey of [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide?
The InChIKey is OZWCGWVRGNBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N3O7PS.BrH/c1-3-44-32(40)24-37-34(42)30(38-31(39)21-20-29(36)35(43)45-4-2)25-47-33(41)22-23-46(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28;/h5-19,29-30H,3-4,20-25,36H2,1-2H3,(H-,37,38,39,42);1H.
What are the key properties of [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide?
[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide has a molecular weight of 760.69 g/mol, XLogP of -0.53, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide is sourced from PubChem (CID 138521923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).