cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H40BN3O7 — CID 70265912

IUPACcyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C1COB(O)C1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C
InChIInChI=1S/C23H40BN3O7/c1-13(2)16-12-33-24(32)19(16)26-20(29)17-10-14(28)11-27(17)21(30)18(23(3,4)5)25-22(31)34-15-8-6-7-9-15/h13-19,28,32H,6-12H2,1-5H3,(H,25,31)(H,26,29)/t14-,16?,17+,18-,19?/m1/s1
InChIKeyCAMABTMMPULWDH-FTHXCCNGSA-N
MW481.40 g/mol
LogP0.84
Rot. Bonds6

About cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70265912) has the molecular formula C23H40BN3O7 and a molecular weight of 481.40 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID70265912
Molecular FormulaC23H40BN3O7
Molecular Weight481.40 g/mol
Exact Mass481.30
IUPAC Namecyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C1COB(O)C1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C
InChIInChI=1S/C23H40BN3O7/c1-13(2)16-12-33-24(32)19(16)26-20(29)17-10-14(28)11-27(17)21(30)18(23(3,4)5)25-22(31)34-15-8-6-7-9-15/h13-19,28,32H,6-12H2,1-5H3,(H,25,31)(H,26,29)/t14-,16?,17+,18-,19?/m1/s1
InChIKeyCAMABTMMPULWDH-FTHXCCNGSA-N
XLogP0.84
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70265912) is cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)C1COB(O)C1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C.
What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CAMABTMMPULWDH-FTHXCCNGSA-N. The full InChI is InChI=1S/C23H40BN3O7/c1-13(2)16-12-33-24(32)19(16)26-20(29)17-10-14(28)11-27(17)21(30)18(23(3,4)5)25-22(31)34-15-8-6-7-9-15/h13-19,28,32H,6-12H2,1-5H3,(H,25,31)(H,26,29)/t14-,16?,17+,18-,19?/m1/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 481.40 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(2-hydroxy-4-propan-2-yloxaborolan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70265912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).