4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate

C44H52N2O5 — CID 11204725

IUPAC4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate
SMILESCc1ccc(OCc2ccccc2)c(C(CC(=O)OCCCCN(C(=O)OC(C)(C)C)C2[C@H]3CN(Cc4ccccc4)C[C@@H]23)c2ccccc2)c1
InChIInChI=1S/C44H52N2O5/c1-32-22-23-40(50-31-34-18-10-6-11-19-34)37(26-32)36(35-20-12-7-13-21-35)27-41(47)49-25-15-14-24-46(43(48)51-44(2,3)4)42-38-29-45(30-39(38)42)28-33-16-8-5-9-17-33/h5-13,16-23,26,36,38-39,42H,14-15,24-25,27-31H2,1-4H3/t36?,38-,39+,42?
InChIKeyYHURCGHFIBKXNC-KIOBFJDOSA-N
MW688.91 g/mol
LogP8.79
Rot. Bonds15

About 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate

4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate (PubChem CID 11204725) has the molecular formula C44H52N2O5 and a molecular weight of 688.91 g/mol. Its IUPAC name is 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate.

Molecular Properties

Compound Name4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate
PubChem CID11204725
Molecular FormulaC44H52N2O5
Molecular Weight688.91 g/mol
Exact Mass688.39
IUPAC Name4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate
SMILESCc1ccc(OCc2ccccc2)c(C(CC(=O)OCCCCN(C(=O)OC(C)(C)C)C2[C@H]3CN(Cc4ccccc4)C[C@@H]23)c2ccccc2)c1
InChIInChI=1S/C44H52N2O5/c1-32-22-23-40(50-31-34-18-10-6-11-19-34)37(26-32)36(35-20-12-7-13-21-35)27-41(47)49-25-15-14-24-46(43(48)51-44(2,3)4)42-38-29-45(30-39(38)42)28-33-16-8-5-9-17-33/h5-13,16-23,26,36,38-39,42H,14-15,24-25,27-31H2,1-4H3/t36?,38-,39+,42?
InChIKeyYHURCGHFIBKXNC-KIOBFJDOSA-N
XLogP8.79
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate?
The IUPAC name of 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate (CID 11204725) is 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate.
What is the SMILES notation for 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate?
The canonical SMILES for 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate is Cc1ccc(OCc2ccccc2)c(C(CC(=O)OCCCCN(C(=O)OC(C)(C)C)C2[C@H]3CN(Cc4ccccc4)C[C@@H]23)c2ccccc2)c1.
What is the InChIKey of 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate?
The InChIKey is YHURCGHFIBKXNC-KIOBFJDOSA-N. The full InChI is InChI=1S/C44H52N2O5/c1-32-22-23-40(50-31-34-18-10-6-11-19-34)37(26-32)36(35-20-12-7-13-21-35)27-41(47)49-25-15-14-24-46(43(48)51-44(2,3)4)42-38-29-45(30-39(38)42)28-33-16-8-5-9-17-33/h5-13,16-23,26,36,38-39,42H,14-15,24-25,27-31H2,1-4H3/t36?,38-,39+,42?.
What are the key properties of 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate?
4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate has a molecular weight of 688.91 g/mol, XLogP of 8.79, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropanoate is sourced from PubChem (CID 11204725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).