tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate

C25H39N4O9PS — CID 58661615

IUPACtert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C25H39N4O9PS/c1-25(2,3)38-23(34)16-28-18(24(35)39-40)6-4-5-10-26-20(31)17-37-15-14-36-13-11-27-19(30)9-12-29-21(32)7-8-22(29)33/h7-8,18,28H,4-6,9-17H2,1-3H3,(H,26,31)(H,27,30)/t18-/m0/s1
InChIKeyISLLRXDOYYTJJN-SFHVURJKSA-N
MW602.65 g/mol
LogP-0.03
Rot. Bonds21

About tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate

tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate (PubChem CID 58661615) has the molecular formula C25H39N4O9PS and a molecular weight of 602.65 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate
PubChem CID58661615
Molecular FormulaC25H39N4O9PS
Molecular Weight602.65 g/mol
Exact Mass602.22
IUPAC Nametert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C25H39N4O9PS/c1-25(2,3)38-23(34)16-28-18(24(35)39-40)6-4-5-10-26-20(31)17-37-15-14-36-13-11-27-19(30)9-12-29-21(32)7-8-22(29)33/h7-8,18,28H,4-6,9-17H2,1-3H3,(H,26,31)(H,27,30)/t18-/m0/s1
InChIKeyISLLRXDOYYTJJN-SFHVURJKSA-N
XLogP-0.03
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate 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 tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate (CID 58661615) is tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate is CC(C)(C)OC(=O)CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate?
The InChIKey is ISLLRXDOYYTJJN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H39N4O9PS/c1-25(2,3)38-23(34)16-28-18(24(35)39-40)6-4-5-10-26-20(31)17-37-15-14-36-13-11-27-19(30)9-12-29-21(32)7-8-22(29)33/h7-8,18,28H,4-6,9-17H2,1-3H3,(H,26,31)(H,27,30)/t18-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate?
tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate has a molecular weight of 602.65 g/mol, XLogP of -0.03, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate is sourced from PubChem (CID 58661615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).