[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide

C37H45BrN3O8PS — CID 160856720

IUPAC[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
SMILESCCOC(=O)C(CCC(=O)NC(CSN=O)C(=O)CCC(=O)OC)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C37H44N3O8PS.BrH/c1-3-48-37(45)31(22-24-35(43)39-32(27-50-40-46)33(41)23-25-36(44)47-2)38-34(42)21-13-14-26-49(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30;/h4-12,15-20,31-32H,3,13-14,21-27H2,1-2H3,(H-,38,39,42,43);1H
InChIKeyRPXSYFONQNMQMN-UHFFFAOYSA-N
MW802.72 g/mol
LogP1.40
Rot. Bonds22

About [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide

[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide (PubChem CID 160856720) has the molecular formula C37H45BrN3O8PS and a molecular weight of 802.72 g/mol. Its IUPAC name is [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
PubChem CID160856720
Molecular FormulaC37H45BrN3O8PS
Molecular Weight802.72 g/mol
Exact Mass801.18
IUPAC Name[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
SMILESCCOC(=O)C(CCC(=O)NC(CSN=O)C(=O)CCC(=O)OC)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C37H44N3O8PS.BrH/c1-3-48-37(45)31(22-24-35(43)39-32(27-50-40-46)33(41)23-25-36(44)47-2)38-34(42)21-13-14-26-49(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30;/h4-12,15-20,31-32H,3,13-14,21-27H2,1-2H3,(H-,38,39,42,43);1H
InChIKeyRPXSYFONQNMQMN-UHFFFAOYSA-N
XLogP1.40
TPSA157.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.72
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide with MolForge

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Related Compounds

[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-[[(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
[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-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium bromide
CID 138521707
[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
methyl (2S)-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-2-(hexanoylamino)-5-oxopentanoate
CID 170205804
[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
[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
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
[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-[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-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?
The IUPAC name of [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) is [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide.
What is the SMILES notation for [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?
The canonical SMILES for [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide is CCOC(=O)C(CCC(=O)NC(CSN=O)C(=O)CCC(=O)OC)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?
The InChIKey is RPXSYFONQNMQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N3O8PS.BrH/c1-3-48-37(45)31(22-24-35(43)39-32(27-50-40-46)33(41)23-25-36(44)47-2)38-34(42)21-13-14-26-49(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30;/h4-12,15-20,31-32H,3,13-14,21-27H2,1-2H3,(H-,38,39,42,43);1H.
What are the key properties of [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide?
[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide has a molecular weight of 802.72 g/mol, XLogP of 1.40, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide is sourced from PubChem (CID 160856720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).