diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate

C25H36N3O9P — CID 124528032

IUPACdiethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](N[P@@](=O)(OC)[C@H](C)NC(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C25H36N3O9P/c1-5-36-22(30)15-14-20(25(33)37-6-2)27-38(34,35-4)17(3)26-21(29)13-9-10-16-28-23(31)18-11-7-8-12-19(18)24(28)32/h7-8,11-12,17,20H,5-6,9-10,13-16H2,1-4H3,(H,26,29)(H,27,34)/t17-,20+,38+/m1/s1
InChIKeyQLPMYTASQFPPNX-RWUUWUGOSA-N
MW553.55 g/mol
LogP2.62
Rot. Bonds16

About diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate

diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate (PubChem CID 124528032) has the molecular formula C25H36N3O9P and a molecular weight of 553.55 g/mol. Its IUPAC name is diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate
PubChem CID124528032
Molecular FormulaC25H36N3O9P
Molecular Weight553.55 g/mol
Exact Mass553.22
IUPAC Namediethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](N[P@@](=O)(OC)[C@H](C)NC(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C25H36N3O9P/c1-5-36-22(30)15-14-20(25(33)37-6-2)27-38(34,35-4)17(3)26-21(29)13-9-10-16-28-23(31)18-11-7-8-12-19(18)24(28)32/h7-8,11-12,17,20H,5-6,9-10,13-16H2,1-4H3,(H,26,29)(H,27,34)/t17-,20+,38+/m1/s1
InChIKeyQLPMYTASQFPPNX-RWUUWUGOSA-N
XLogP2.62
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
CID 175174475

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate (CID 124528032) is diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate is CCOC(=O)CC[C@H](N[P@@](=O)(OC)[C@H](C)NC(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate?
The InChIKey is QLPMYTASQFPPNX-RWUUWUGOSA-N. The full InChI is InChI=1S/C25H36N3O9P/c1-5-36-22(30)15-14-20(25(33)37-6-2)27-38(34,35-4)17(3)26-21(29)13-9-10-16-28-23(31)18-11-7-8-12-19(18)24(28)32/h7-8,11-12,17,20H,5-6,9-10,13-16H2,1-4H3,(H,26,29)(H,27,34)/t17-,20+,38+/m1/s1.
What are the key properties of diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate?
diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate has a molecular weight of 553.55 g/mol, XLogP of 2.62, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[[(1R)-1-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]ethyl]-methoxyphosphoryl]amino]pentanedioate is sourced from PubChem (CID 124528032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).