benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C25H29N3O4 — CID 71459384

IUPACbenzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C25H29N3O4/c1-2-23(29)26-15-9-8-14-22(27-25(31)32-18-19-10-4-3-5-11-19)24(30)28-16-20-12-6-7-13-21(20)17-28/h2-7,10-13,22H,1,8-9,14-18H2,(H,26,29)(H,27,31)/t22-/m0/s1
InChIKeyLAKUCSBODATRPQ-QFIPXVFZSA-N
MW435.52 g/mol
LogP3.30
Rot. Bonds10

About benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71459384) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71459384
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namebenzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C25H29N3O4/c1-2-23(29)26-15-9-8-14-22(27-25(31)32-18-19-10-4-3-5-11-19)24(30)28-16-20-12-6-7-13-21(20)17-28/h2-7,10-13,22H,1,8-9,14-18H2,(H,26,29)(H,27,31)/t22-/m0/s1
InChIKeyLAKUCSBODATRPQ-QFIPXVFZSA-N
XLogP3.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71459384) is benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is LAKUCSBODATRPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-23(29)26-15-9-8-14-22(27-25(31)32-18-19-10-4-3-5-11-19)24(30)28-16-20-12-6-7-13-21(20)17-28/h2-7,10-13,22H,1,8-9,14-18H2,(H,26,29)(H,27,31)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 435.52 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71459384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).