benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate

C36H32N2O3 — CID 161463395

IUPACbenzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate
SMILESN[C@]1(Cc2ccc3ccccc3c2)C[C@H]1c1ccc(CC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H32N2O3/c37-36(22-27-15-16-28-9-4-5-10-30(28)19-27)23-33(36)29-17-13-25(14-18-29)20-34(39)31-11-6-12-32(21-31)38-35(40)41-24-26-7-2-1-3-8-26/h1-19,21,33H,20,22-24,37H2,(H,38,40)/t33-,36+/m0/s1
InChIKeyWCCLPOYMLBIOBN-MSEJLTFDSA-N
MW540.66 g/mol
LogP7.44
Rot. Bonds9

About benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate

benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate (PubChem CID 161463395) has the molecular formula C36H32N2O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate
PubChem CID161463395
Molecular FormulaC36H32N2O3
Molecular Weight540.66 g/mol
Exact Mass540.24
IUPAC Namebenzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate
SMILESN[C@]1(Cc2ccc3ccccc3c2)C[C@H]1c1ccc(CC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H32N2O3/c37-36(22-27-15-16-28-9-4-5-10-30(28)19-27)23-33(36)29-17-13-25(14-18-29)20-34(39)31-11-6-12-32(21-31)38-35(40)41-24-26-7-2-1-3-8-26/h1-19,21,33H,20,22-24,37H2,(H,38,40)/t33-,36+/m0/s1
InChIKeyWCCLPOYMLBIOBN-MSEJLTFDSA-N
XLogP7.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate (CID 161463395) is benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate is N[C@]1(Cc2ccc3ccccc3c2)C[C@H]1c1ccc(CC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate?
The InChIKey is WCCLPOYMLBIOBN-MSEJLTFDSA-N. The full InChI is InChI=1S/C36H32N2O3/c37-36(22-27-15-16-28-9-4-5-10-30(28)19-27)23-33(36)29-17-13-25(14-18-29)20-34(39)31-11-6-12-32(21-31)38-35(40)41-24-26-7-2-1-3-8-26/h1-19,21,33H,20,22-24,37H2,(H,38,40)/t33-,36+/m0/s1.
What are the key properties of benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate?
benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[4-[(1S,2S)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]acetyl]phenyl]carbamate is sourced from PubChem (CID 161463395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).