tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C28H33N5O6 — CID 23631927

About tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 23631927) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 23631927
• Molecular Formula: C28H33N5O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC(=O)N1CCCc2ccccc21
• InChI: InChI=1S/C28H33N5O6/c1-28(2,3)39-26(36)30-22(15-19-16-29-21-12-6-5-11-20(19)21)25(35)31-32-27(37)38-17-24(34)33-14-8-10-18-9-4-7-13-23(18)33/h4-7,9,11-13,16,22,29H,8,10,14-15,17H2,1-3H3,(H,30,36)(H,31,35)(H,32,37)/t22-/m0/s1
• InChIKey: MITOFRSPGLYHSJ-QFIPXVFZSA-N
• XLogP: 3.34
• TPSA: 141.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 23631927) is tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC(=O)N1CCCc2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is MITOFRSPGLYHSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-28(2,3)39-26(36)30-22(15-19-16-29-21-12-6-5-11-20(19)21)25(35)31-32-27(37)38-17-24(34)33-14-8-10-18-9-4-7-13-23(18)33/h4-7,9,11-13,16,22,29H,8,10,14-15,17H2,1-3H3,(H,30,36)(H,31,35)(H,32,37)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 535.60 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]carbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 23631927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).