[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

C36H45N3O7PS+ — CID 138532217

IUPAC[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
SMILESCCOC(=O)[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)OC)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44N3O7PS/c1-3-46-36(44)30(22-23-33(41)39-31(26-48)35(43)37-25-34(42)45-2)38-32(40)21-13-14-24-47(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-31H,3,13-14,21-26H2,1-2H3,(H3-,37,38,39,40,41,43,48)/p+1/t30-,31-/m0/s1
InChIKeySWFIYJYFLBWPAL-CONSDPRKSA-O
MW694.81 g/mol
LogP2.68
Rot. Bonds19

About [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium

[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (PubChem CID 138532217) has the molecular formula C36H45N3O7PS+ and a molecular weight of 694.81 g/mol. Its IUPAC name is [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
PubChem CID138532217
Molecular FormulaC36H45N3O7PS+
Molecular Weight694.81 g/mol
Exact Mass694.27
IUPAC Name[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium
SMILESCCOC(=O)[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)OC)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44N3O7PS/c1-3-46-36(44)30(22-23-33(41)39-31(26-48)35(43)37-25-34(42)45-2)38-32(40)21-13-14-24-47(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-31H,3,13-14,21-26H2,1-2H3,(H3-,37,38,39,40,41,43,48)/p+1/t30-,31-/m0/s1
InChIKeySWFIYJYFLBWPAL-CONSDPRKSA-O
XLogP2.68
TPSA139.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.81
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 158578540
[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-[[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
[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-[[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
[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 160856720
[5-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium
CID 138521724
ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 101231922
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
[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
CID 138521923

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?
The IUPAC name of [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium (CID 138532217) is [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium.
What is the SMILES notation for [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?
The canonical SMILES for [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is CCOC(=O)[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)OC)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?
The InChIKey is SWFIYJYFLBWPAL-CONSDPRKSA-O. The full InChI is InChI=1S/C36H44N3O7PS/c1-3-46-36(44)30(22-23-33(41)39-31(26-48)35(43)37-25-34(42)45-2)38-32(40)21-13-14-24-47(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,30-31H,3,13-14,21-26H2,1-2H3,(H3-,37,38,39,40,41,43,48)/p+1/t30-,31-/m0/s1.
What are the key properties of [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium?
[5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium has a molecular weight of 694.81 g/mol, XLogP of 2.68, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-1-ethoxy-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium is sourced from PubChem (CID 138532217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).