benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate

C40H41N3O5 — CID 46863644

IUPACbenzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate
SMILESO=C(N[C@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)Cc2ccc(C(=O)c3ccccc3)cc2C1)OCc1ccccc1
InChIInChI=1S/C40H41N3O5/c44-36(30-17-9-3-10-18-30)31-21-22-32-25-40(26-33(32)24-31,43-39(47)48-27-29-15-7-2-8-16-29)38(46)42-35(23-28-13-5-1-6-14-28)37(45)41-34-19-11-4-12-20-34/h1-3,5-10,13-18,21-22,24,34-35H,4,11-12,19-20,23,25-27H2,(H,41,45)(H,42,46)(H,43,47)/t35-,40+/m0/s1
InChIKeyLSVXBXFNWNSVDL-BFZSYRKTSA-N
MW643.78 g/mol
LogP5.86
Rot. Bonds11

About benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate

benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate (PubChem CID 46863644) has the molecular formula C40H41N3O5 and a molecular weight of 643.78 g/mol. Its IUPAC name is benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate
PubChem CID46863644
Molecular FormulaC40H41N3O5
Molecular Weight643.78 g/mol
Exact Mass643.30
IUPAC Namebenzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate
SMILESO=C(N[C@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)Cc2ccc(C(=O)c3ccccc3)cc2C1)OCc1ccccc1
InChIInChI=1S/C40H41N3O5/c44-36(30-17-9-3-10-18-30)31-21-22-32-25-40(26-33(32)24-31,43-39(47)48-27-29-15-7-2-8-16-29)38(46)42-35(23-28-13-5-1-6-14-28)37(45)41-34-19-11-4-12-20-34/h1-3,5-10,13-18,21-22,24,34-35H,4,11-12,19-20,23,25-27H2,(H,41,45)(H,42,46)(H,43,47)/t35-,40+/m0/s1
InChIKeyLSVXBXFNWNSVDL-BFZSYRKTSA-N
XLogP5.86
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate with MolForge

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Related Compounds

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N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
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(2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate (CID 46863644) is benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate is O=C(N[C@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)Cc2ccc(C(=O)c3ccccc3)cc2C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate?
The InChIKey is LSVXBXFNWNSVDL-BFZSYRKTSA-N. The full InChI is InChI=1S/C40H41N3O5/c44-36(30-17-9-3-10-18-30)31-21-22-32-25-40(26-33(32)24-31,43-39(47)48-27-29-15-7-2-8-16-29)38(46)42-35(23-28-13-5-1-6-14-28)37(45)41-34-19-11-4-12-20-34/h1-3,5-10,13-18,21-22,24,34-35H,4,11-12,19-20,23,25-27H2,(H,41,45)(H,42,46)(H,43,47)/t35-,40+/m0/s1.
What are the key properties of benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate?
benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate has a molecular weight of 643.78 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate is sourced from PubChem (CID 46863644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).