methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H41BN4O5 — CID 123359893

IUPACmethyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C)(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N1)C(C)C
InChIInChI=1S/C27H41BN4O5/c1-16(2)21(30-24(34)35-9)23(33)32-14-10-11-20(32)22-29-19-15-17(12-13-18(19)25(3,4)31-22)28-36-26(5,6)27(7,8)37-28/h12-13,15-16,20-21H,10-11,14H2,1-9H3,(H,29,31)(H,30,34)/t20-,21-/m0/s1
InChIKeyGKHHTVSZFQKTNQ-SFTDATJTSA-N
MW512.46 g/mol
LogP3.42
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123359893) has the molecular formula C27H41BN4O5 and a molecular weight of 512.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123359893
Molecular FormulaC27H41BN4O5
Molecular Weight512.46 g/mol
Exact Mass512.32
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C)(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N1)C(C)C
InChIInChI=1S/C27H41BN4O5/c1-16(2)21(30-24(34)35-9)23(33)32-14-10-11-20(32)22-29-19-15-17(12-13-18(19)25(3,4)31-22)28-36-26(5,6)27(7,8)37-28/h12-13,15-16,20-21H,10-11,14H2,1-9H3,(H,29,31)(H,30,34)/t20-,21-/m0/s1
InChIKeyGKHHTVSZFQKTNQ-SFTDATJTSA-N
XLogP3.42
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123359893) is methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C)(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GKHHTVSZFQKTNQ-SFTDATJTSA-N. The full InChI is InChI=1S/C27H41BN4O5/c1-16(2)21(30-24(34)35-9)23(33)32-14-10-11-20(32)22-29-19-15-17(12-13-18(19)25(3,4)31-22)28-36-26(5,6)27(7,8)37-28/h12-13,15-16,20-21H,10-11,14H2,1-9H3,(H,29,31)(H,30,34)/t20-,21-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 512.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[4,4-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123359893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).