2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide

C29H31BrN3O5PS — CID 138521989

IUPAC2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
SMILESNC(CSC1CC(=O)N(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O.[Br-]
InChIInChI=1S/C29H30N3O5PS.BrH/c30-24(28(36)31-19-27(34)35)20-39-25-18-26(33)32(29(25)37)16-17-38(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1-15,24-25H,16-20,30H2,(H-,31,34,35,36);1H
InChIKeyYWBNUKIEQAWPDS-UHFFFAOYSA-N
MW644.53 g/mol
LogP-1.63
Rot. Bonds12

About 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide

2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide (PubChem CID 138521989) has the molecular formula C29H31BrN3O5PS and a molecular weight of 644.53 g/mol. Its IUPAC name is 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
PubChem CID138521989
Molecular FormulaC29H31BrN3O5PS
Molecular Weight644.53 g/mol
Exact Mass643.09
IUPAC Name2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
SMILESNC(CSC1CC(=O)N(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O.[Br-]
InChIInChI=1S/C29H30N3O5PS.BrH/c30-24(28(36)31-19-27(34)35)20-39-25-18-26(33)32(29(25)37)16-17-38(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1-15,24-25H,16-20,30H2,(H-,31,34,35,36);1H
InChIKeyYWBNUKIEQAWPDS-UHFFFAOYSA-N
XLogP-1.63
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.53
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
The IUPAC name of 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide (CID 138521989) is 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide.
What is the SMILES notation for 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
The canonical SMILES for 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide is NC(CSC1CC(=O)N(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O.[Br-].
What is the InChIKey of 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
The InChIKey is YWBNUKIEQAWPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3O5PS.BrH/c30-24(28(36)31-19-27(34)35)20-39-25-18-26(33)32(29(25)37)16-17-38(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;/h1-15,24-25H,16-20,30H2,(H-,31,34,35,36);1H.
What are the key properties of 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide?
2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide has a molecular weight of 644.53 g/mol, XLogP of -1.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide is sourced from PubChem (CID 138521989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).