benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate

C22H27N3O3 — CID 44593409

IUPACbenzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H27N3O3/c23-20(21(26)25-14-18-10-4-5-11-19(18)15-25)12-6-7-13-24-22(27)28-16-17-8-2-1-3-9-17/h1-5,8-11,20H,6-7,12-16,23H2,(H,24,27)/t20-/m0/s1
InChIKeyLBOXLOYSUHPZPD-FQEVSTJZSA-N
MW381.48 g/mol
LogP2.95
Rot. Bonds8

About benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate

benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate (PubChem CID 44593409) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate
PubChem CID44593409
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namebenzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H27N3O3/c23-20(21(26)25-14-18-10-4-5-11-19(18)15-25)12-6-7-13-24-22(27)28-16-17-8-2-1-3-9-17/h1-5,8-11,20H,6-7,12-16,23H2,(H,24,27)/t20-/m0/s1
InChIKeyLBOXLOYSUHPZPD-FQEVSTJZSA-N
XLogP2.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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{(R)-1-Benzyl-2-[(S)-2-(4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-carbamic acid benzyl ester
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate (CID 44593409) is benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate?
The InChIKey is LBOXLOYSUHPZPD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O3/c23-20(21(26)25-14-18-10-4-5-11-19(18)15-25)12-6-7-13-24-22(27)28-16-17-8-2-1-3-9-17/h1-5,8-11,20H,6-7,12-16,23H2,(H,24,27)/t20-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate has a molecular weight of 381.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-(1,3-dihydroisoindol-2-yl)-6-oxohexyl]carbamate is sourced from PubChem (CID 44593409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).