tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C39H58N2O5Si — CID 154229888

IUPACtert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cccc(CN(C(=O)[C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]2c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)C2CC2)c1C
InChIInChI=1S/C39H58N2O5Si/c1-26-12-11-13-29(27(26)2)24-41(31-16-17-31)36(42)35-33(22-30-23-40(25-34(30)35)37(43)46-38(3,4)5)28-14-18-32(19-15-28)44-20-21-45-47(9,10)39(6,7)8/h11-15,18-19,30-31,33-35H,16-17,20-25H2,1-10H3/t30-,33-,34+,35-/m1/s1
InChIKeyZVJOHSKLRZIHKV-KDDOJBHPSA-N
MW662.99 g/mol
LogP8.48
Rot. Bonds10

About tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 154229888) has the molecular formula C39H58N2O5Si and a molecular weight of 662.99 g/mol. Its IUPAC name is tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID154229888
Molecular FormulaC39H58N2O5Si
Molecular Weight662.99 g/mol
Exact Mass662.41
IUPAC Nametert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cccc(CN(C(=O)[C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]2c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)C2CC2)c1C
InChIInChI=1S/C39H58N2O5Si/c1-26-12-11-13-29(27(26)2)24-41(31-16-17-31)36(42)35-33(22-30-23-40(25-34(30)35)37(43)46-38(3,4)5)28-14-18-32(19-15-28)44-20-21-45-47(9,10)39(6,7)8/h11-15,18-19,30-31,33-35H,16-17,20-25H2,1-10H3/t30-,33-,34+,35-/m1/s1
InChIKeyZVJOHSKLRZIHKV-KDDOJBHPSA-N
XLogP8.48
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.99
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

(6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide
CID 69409248
(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
CID 69424184
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 58005709
N-cyclopropyl-3-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-6-carboxamide
CID 143448286
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58005635
tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142671507
ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 68572355
ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 68570524
tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
CID 86639853
ditert-butyl (5S)-7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 68570526
tert-butyl 2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69189549
tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130273197

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 154229888) is tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is Cc1cccc(CN(C(=O)[C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C[C@@H]2c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)C2CC2)c1C.
What is the InChIKey of tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is ZVJOHSKLRZIHKV-KDDOJBHPSA-N. The full InChI is InChI=1S/C39H58N2O5Si/c1-26-12-11-13-29(27(26)2)24-41(31-16-17-31)36(42)35-33(22-30-23-40(25-34(30)35)37(43)46-38(3,4)5)28-14-18-32(19-15-28)44-20-21-45-47(9,10)39(6,7)8/h11-15,18-19,30-31,33-35H,16-17,20-25H2,1-10H3/t30-,33-,34+,35-/m1/s1.
What are the key properties of tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 662.99 g/mol, XLogP of 8.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 154229888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).