methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C30H40BN3O6 — CID 59611391

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(C)C
InChIInChI=1S/C30H40BN3O6/c1-19(2)25(33-28(37)38-7)27(36)34-17-9-12-24(34)26(35)32-23-11-8-10-21(18-23)20-13-15-22(16-14-20)31-39-29(3,4)30(5,6)40-31/h8,10-11,13-16,18-19,24-25H,9,12,17H2,1-7H3,(H,32,35)(H,33,37)/t24-,25-/m0/s1
InChIKeyOWXJFLBDZFOAIE-DQEYMECFSA-N
MW549.48 g/mol
LogP3.96
Rot. Bonds7

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 59611391) has the molecular formula C30H40BN3O6 and a molecular weight of 549.48 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID59611391
Molecular FormulaC30H40BN3O6
Molecular Weight549.48 g/mol
Exact Mass549.30
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(C)C
InChIInChI=1S/C30H40BN3O6/c1-19(2)25(33-28(37)38-7)27(36)34-17-9-12-24(34)26(35)32-23-11-8-10-21(18-23)20-13-15-22(16-14-20)31-39-29(3,4)30(5,6)40-31/h8,10-11,13-16,18-19,24-25H,9,12,17H2,1-7H3,(H,32,35)(H,33,37)/t24-,25-/m0/s1
InChIKeyOWXJFLBDZFOAIE-DQEYMECFSA-N
XLogP3.96
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 59611391) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is OWXJFLBDZFOAIE-DQEYMECFSA-N. The full InChI is InChI=1S/C30H40BN3O6/c1-19(2)25(33-28(37)38-7)27(36)34-17-9-12-24(34)26(35)32-23-11-8-10-21(18-23)20-13-15-22(16-14-20)31-39-29(3,4)30(5,6)40-31/h8,10-11,13-16,18-19,24-25H,9,12,17H2,1-7H3,(H,32,35)(H,33,37)/t24-,25-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 549.48 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 59611391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).