tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C42H51Cl2N5O5 — CID 54269502

IUPACtert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3C[C@@H]4CC[C@@H](C3)N4C(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C42H51Cl2N5O5/c1-26-17-27(2)19-30(18-26)39(51)47-15-16-48(37(25-47)29-11-14-34(43)35(44)21-29)38(50)24-45-31-22-32-12-13-33(23-31)49(32)40(52)36(20-28-9-7-6-8-10-28)46-41(53)54-42(3,4)5/h6-11,14,17-19,21,31-33,36-37,45H,12-13,15-16,20,22-25H2,1-5H3,(H,46,53)/t32-,33-,36?,37-/m0/s1
InChIKeyRJDRMSLTOIPCKC-RACYEWOJSA-N
MW776.81 g/mol
LogP6.88
Rot. Bonds9

About tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 54269502) has the molecular formula C42H51Cl2N5O5 and a molecular weight of 776.81 g/mol. Its IUPAC name is tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID54269502
Molecular FormulaC42H51Cl2N5O5
Molecular Weight776.81 g/mol
Exact Mass775.33
IUPAC Nametert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3C[C@@H]4CC[C@@H](C3)N4C(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C42H51Cl2N5O5/c1-26-17-27(2)19-30(18-26)39(51)47-15-16-48(37(25-47)29-11-14-34(43)35(44)21-29)38(50)24-45-31-22-32-12-13-33(23-31)49(32)40(52)36(20-28-9-7-6-8-10-28)46-41(53)54-42(3,4)5/h6-11,14,17-19,21,31-33,36-37,45H,12-13,15-16,20,22-25H2,1-5H3,(H,46,53)/t32-,33-,36?,37-/m0/s1
InChIKeyRJDRMSLTOIPCKC-RACYEWOJSA-N
XLogP6.88
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

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
1-[(1R,4S)-5-[3-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-3-oxopropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxy-3-phenylpropan-1-one
CID 54305320
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone
CID 19610210
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
5-amino-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 3645470
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 156649308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 54269502) is tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3C[C@@H]4CC[C@@H](C3)N4C(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RJDRMSLTOIPCKC-RACYEWOJSA-N. The full InChI is InChI=1S/C42H51Cl2N5O5/c1-26-17-27(2)19-30(18-26)39(51)47-15-16-48(37(25-47)29-11-14-34(43)35(44)21-29)38(50)24-45-31-22-32-12-13-33(23-31)49(32)40(52)36(20-28-9-7-6-8-10-28)46-41(53)54-42(3,4)5/h6-11,14,17-19,21,31-33,36-37,45H,12-13,15-16,20,22-25H2,1-5H3,(H,46,53)/t32-,33-,36?,37-/m0/s1.
What are the key properties of tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 776.81 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1S,5S)-3-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 54269502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).