tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

C33H47N3O6 — CID 67291780

IUPACtert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(N2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C33H47N3O6/c1-32(2,3)42-31(38)34-29(33(4,5)39)30(37)36-19-18-35(22-25(36)20-23-12-8-7-9-13-23)24-16-17-27(40-6)28(21-24)41-26-14-10-11-15-26/h7-9,12-13,16-17,21,25-26,29,39H,10-11,14-15,18-20,22H2,1-6H3,(H,34,38)/t25?,29-/m0/s1
InChIKeyYHRNTFXQYOWSJY-QFCCLOIZSA-N
MW581.75 g/mol
LogP4.94
Rot. Bonds9

About tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67291780) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67291780
Molecular FormulaC33H47N3O6
Molecular Weight581.75 g/mol
Exact Mass581.35
IUPAC Nametert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(N2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C33H47N3O6/c1-32(2,3)42-31(38)34-29(33(4,5)39)30(37)36-19-18-35(22-25(36)20-23-12-8-7-9-13-23)24-16-17-27(40-6)28(21-24)41-26-14-10-11-15-26/h7-9,12-13,16-17,21,25-26,29,39H,10-11,14-15,18-20,22H2,1-6H3,(H,34,38)/t25?,29-/m0/s1
InChIKeyYHRNTFXQYOWSJY-QFCCLOIZSA-N
XLogP4.94
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.75
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate (CID 67291780) is tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(N2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O)C(Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YHRNTFXQYOWSJY-QFCCLOIZSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-32(2,3)42-31(38)34-29(33(4,5)39)30(37)36-19-18-35(22-25(36)20-23-12-8-7-9-13-23)24-16-17-27(40-6)28(21-24)41-26-14-10-11-15-26/h7-9,12-13,16-17,21,25-26,29,39H,10-11,14-15,18-20,22H2,1-6H3,(H,34,38)/t25?,29-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 581.75 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67291780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).