tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C41H49Cl2N5O5 — CID 70118900

IUPACtert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CC4CC3CN4C(=O)[C@@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C41H49Cl2N5O5/c1-25-15-26(2)17-29(16-25)38(50)45-13-14-46(36(24-45)28-11-12-32(42)33(43)20-28)37(49)22-44-34-21-31-19-30(34)23-47(31)39(51)35(18-27-9-7-6-8-10-27)48(40(52)53)41(3,4)5/h6-12,15-17,20,30-31,34-36,44H,13-14,18-19,21-24H2,1-5H3,(H,52,53)/t30?,31?,34?,35-,36?/m1/s1
InChIKeyNMBBLARLBUADHQ-HNIDBBAPSA-N
MW762.78 g/mol
LogP6.60
Rot. Bonds9

About tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 70118900) has the molecular formula C41H49Cl2N5O5 and a molecular weight of 762.78 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID70118900
Molecular FormulaC41H49Cl2N5O5
Molecular Weight762.78 g/mol
Exact Mass761.31
IUPAC Nametert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CC4CC3CN4C(=O)[C@@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C41H49Cl2N5O5/c1-25-15-26(2)17-29(16-25)38(50)45-13-14-46(36(24-45)28-11-12-32(42)33(43)20-28)37(49)22-44-34-21-31-19-30(34)23-47(31)39(51)35(18-27-9-7-6-8-10-27)48(40(52)53)41(3,4)5/h6-12,15-17,20,30-31,34-36,44H,13-14,18-19,21-24H2,1-5H3,(H,52,53)/t30?,31?,34?,35-,36?/m1/s1
InChIKeyNMBBLARLBUADHQ-HNIDBBAPSA-N
XLogP6.60
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 70118900) is tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CC4CC3CN4C(=O)[C@@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)C(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is NMBBLARLBUADHQ-HNIDBBAPSA-N. The full InChI is InChI=1S/C41H49Cl2N5O5/c1-25-15-26(2)17-29(16-25)38(50)45-13-14-46(36(24-45)28-11-12-32(42)33(43)20-28)37(49)22-44-34-21-31-19-30(34)23-47(31)39(51)35(18-27-9-7-6-8-10-27)48(40(52)53)41(3,4)5/h6-12,15-17,20,30-31,34-36,44H,13-14,18-19,21-24H2,1-5H3,(H,52,53)/t30?,31?,34?,35-,36?/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 762.78 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[5-[[2-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 70118900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).