benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate

C27H34N2O3 — CID 66573623

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H34N2O3/c1-26(2)21-14-15-27(26,3)23(17-21)29-24(30)22(16-19-10-6-4-7-11-19)28-25(31)32-18-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,28,31)(H,29,30)/t21-,22+,23-,27+/m1/s1
InChIKeyBRAYLLBVAOCVMS-IDIXZGLXSA-N
MW434.58 g/mol
LogP4.86
Rot. Bonds7

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate (PubChem CID 66573623) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate
PubChem CID66573623
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H34N2O3/c1-26(2)21-14-15-27(26,3)23(17-21)29-24(30)22(16-19-10-6-4-7-11-19)28-25(31)32-18-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,28,31)(H,29,30)/t21-,22+,23-,27+/m1/s1
InChIKeyBRAYLLBVAOCVMS-IDIXZGLXSA-N
XLogP4.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

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[(S)-1-((S)-1-Ethylcarbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
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[1-(1-Benzyl-2,3-dioxo-butylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 14393169
[(1R,2R)-1-(2-Biphenyl-4-yl-1-hydroxycarbamoyl-ethylcarbamoyl)-2-methyl-butyl]-carbamic acid benzyl ester
CID 44318298
[(S)-1-(1-Ethylcarbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
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Cbz-Phe-Leu-Phe-al
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Cbz-Leu-Phe-Lys-NH2
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Cbz-Phe-Leu-Leu-al
CID 155568111
[(S)-3-Methyl-1-((S)-2-oxo-1-phenethyl-propylcarbamoyl)-butyl]-carbamic acid benzyl ester
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate (CID 66573623) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate?
The InChIKey is BRAYLLBVAOCVMS-IDIXZGLXSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-26(2)21-14-15-27(26,3)23(17-21)29-24(30)22(16-19-10-6-4-7-11-19)28-25(31)32-18-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,28,31)(H,29,30)/t21-,22+,23-,27+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 66573623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).