tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate

C29H36BrN5O5 — CID 122441533

About tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122441533) has the molecular formula C29H36BrN5O5 and a molecular weight of 614.54 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122441533
• Molecular Formula: C29H36BrN5O5
• Molecular Weight: 614.54 g/mol
• Exact Mass: 613.19
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc3c(=O)[nH][nH]c3c2)[C@@H](Cc2ccc(Br)cc2)C(N)=O)CC1
• InChI: InChI=1S/C29H36BrN5O5/c1-29(2,3)40-28(39)32-16-18-4-8-19(9-5-18)27(38)35(21-12-13-22-23(15-21)33-34-26(22)37)24(25(31)36)14-17-6-10-20(30)11-7-17/h6-7,10-13,15,18-19,24H,4-5,8-9,14,16H2,1-3H3,(H2,31,36)(H,32,39)(H2,33,34,37)/t18?,19?,24-/m0/s1
• InChIKey: ZTIREMNVYJLLOT-MORLXBONSA-N
• XLogP: 4.38
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 122441533) is tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc3c(=O)[nH][nH]c3c2)[C@@H](Cc2ccc(Br)cc2)C(N)=O)CC1.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is ZTIREMNVYJLLOT-MORLXBONSA-N. The full InChI is InChI=1S/C29H36BrN5O5/c1-29(2,3)40-28(39)32-16-18-4-8-19(9-5-18)27(38)35(21-12-13-22-23(15-21)33-34-26(22)37)24(25(31)36)14-17-6-10-20(30)11-7-17/h6-7,10-13,15,18-19,24H,4-5,8-9,14,16H2,1-3H3,(H2,31,36)(H,32,39)(H2,33,34,37)/t18?,19?,24-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 614.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122441533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).