tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate

C21H26N4O6 — CID 11396292

IUPACtert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O6/c1-21(2,3)31-20(30)23-15(10-12-8-9-22-17(12)27)16(26)11-25-19(29)14-7-5-4-6-13(14)18(28)24-25/h4-7,12,15H,8-11H2,1-3H3,(H,22,27)(H,23,30)(H,24,28)/t12-,15-/m0/s1
InChIKeyKBJQWZIZZYLBKT-WFASDCNBSA-N
MW430.46 g/mol
LogP0.68
Rot. Bonds6

About tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate (PubChem CID 11396292) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
PubChem CID11396292
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Nametert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O6/c1-21(2,3)31-20(30)23-15(10-12-8-9-22-17(12)27)16(26)11-25-19(29)14-7-5-4-6-13(14)18(28)24-25/h4-7,12,15H,8-11H2,1-3H3,(H,22,27)(H,23,30)(H,24,28)/t12-,15-/m0/s1
InChIKeyKBJQWZIZZYLBKT-WFASDCNBSA-N
XLogP0.68
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate (CID 11396292) is tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate?
The InChIKey is KBJQWZIZZYLBKT-WFASDCNBSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-21(2,3)31-20(30)23-15(10-12-8-9-22-17(12)27)16(26)11-25-19(29)14-7-5-4-6-13(14)18(28)24-25/h4-7,12,15H,8-11H2,1-3H3,(H,22,27)(H,23,30)(H,24,28)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate has a molecular weight of 430.46 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate is sourced from PubChem (CID 11396292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).