[2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate

C22H38BN6O9PS — CID 58331213

IUPAC[2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(S/B=N/P)C1=O
InChIInChI=1S/C22H38BN6O9PS/c1-3-24-21(34)37-13-15(14-38-22(35)25-4-2)36-11-5-6-17(30)26-8-9-27-18(31)7-10-29-19(32)12-16(20(29)33)40-23-28-39/h15-16H,3-14,39H2,1-2H3,(H,24,34)(H,25,35)(H,26,30)(H,27,31)
InChIKeySYFAKQIIZCTHFP-UHFFFAOYSA-N
MW604.43 g/mol
LogP-0.28
Rot. Bonds19

About [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate

[2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate (PubChem CID 58331213) has the molecular formula C22H38BN6O9PS and a molecular weight of 604.43 g/mol. Its IUPAC name is [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate.

Molecular Properties

Compound Name[2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
PubChem CID58331213
Molecular FormulaC22H38BN6O9PS
Molecular Weight604.43 g/mol
Exact Mass604.23
IUPAC Name[2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(S/B=N/P)C1=O
InChIInChI=1S/C22H38BN6O9PS/c1-3-24-21(34)37-13-15(14-38-22(35)25-4-2)36-11-5-6-17(30)26-8-9-27-18(31)7-10-29-19(32)12-16(20(29)33)40-23-28-39/h15-16H,3-14,39H2,1-2H3,(H,24,34)(H,25,35)(H,26,30)(H,27,31)
InChIKeySYFAKQIIZCTHFP-UHFFFAOYSA-N
XLogP-0.28
TPSA193.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
The IUPAC name of [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate (CID 58331213) is [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate.
What is the SMILES notation for [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
The canonical SMILES for [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate is CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(S/B=N/P)C1=O.
What is the InChIKey of [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
The InChIKey is SYFAKQIIZCTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38BN6O9PS/c1-3-24-21(34)37-13-15(14-38-22(35)25-4-2)36-11-5-6-17(30)26-8-9-27-18(31)7-10-29-19(32)12-16(20(29)33)40-23-28-39/h15-16H,3-14,39H2,1-2H3,(H,24,34)(H,25,35)(H,26,30)(H,27,31).
What are the key properties of [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate?
[2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate has a molecular weight of 604.43 g/mol, XLogP of -0.28, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate is sourced from PubChem (CID 58331213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).