3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid

C25H38BN3O6 — CID 153378522

IUPAC3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)C(CCCB(O)O)C[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]21
InChIInChI=1S/C25H38BN3O6/c1-17(30)27-25(22(31)28-24(2,3)4)20(11-8-12-26(33)34)13-19-14-29(15-21(19)25)23(32)35-16-18-9-6-5-7-10-18/h5-7,9-10,19-21,33-34H,8,11-16H2,1-4H3,(H,27,30)(H,28,31)/t19-,20?,21+,25?/m0/s1
InChIKeyZVATUXDATWUGLE-XWABULLXSA-N
MW487.41 g/mol
LogP1.93
Rot. Bonds8

About 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid

3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid (PubChem CID 153378522) has the molecular formula C25H38BN3O6 and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid
PubChem CID153378522
Molecular FormulaC25H38BN3O6
Molecular Weight487.41 g/mol
Exact Mass487.29
IUPAC Name3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)C(CCCB(O)O)C[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]21
InChIInChI=1S/C25H38BN3O6/c1-17(30)27-25(22(31)28-24(2,3)4)20(11-8-12-26(33)34)13-19-14-29(15-21(19)25)23(32)35-16-18-9-6-5-7-10-18/h5-7,9-10,19-21,33-34H,8,11-16H2,1-4H3,(H,27,30)(H,28,31)/t19-,20?,21+,25?/m0/s1
InChIKeyZVATUXDATWUGLE-XWABULLXSA-N
XLogP1.93
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid with MolForge

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Related Compounds

3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
CID 156785659
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-[[3-(4-fluorophenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 166327659
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155145710
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
(3R,5S)-5-(dimethylamino)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458452

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid?
The IUPAC name of 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid (CID 153378522) is 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid.
What is the SMILES notation for 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid?
The canonical SMILES for 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid is CC(=O)NC1(C(=O)NC(C)(C)C)C(CCCB(O)O)C[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]21.
What is the InChIKey of 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid?
The InChIKey is ZVATUXDATWUGLE-XWABULLXSA-N. The full InChI is InChI=1S/C25H38BN3O6/c1-17(30)27-25(22(31)28-24(2,3)4)20(11-8-12-26(33)34)13-19-14-29(15-21(19)25)23(32)35-16-18-9-6-5-7-10-18/h5-7,9-10,19-21,33-34H,8,11-16H2,1-4H3,(H,27,30)(H,28,31)/t19-,20?,21+,25?/m0/s1.
What are the key properties of 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid?
3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid has a molecular weight of 487.41 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-4-acetamido-4-(tert-butylcarbamoyl)-2-phenylmethoxycarbonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]propylboronic acid is sourced from PubChem (CID 153378522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).