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

C29H36BrN5O5 — CID 122483942

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

tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122483942) has the molecular formula C29H36BrN5O5 and a molecular weight of 614.54 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122483942
• Molecular Formula: C29H36BrN5O5
• Molecular Weight: 614.54 g/mol
• Exact Mass: 613.19
• IUPAC Name: tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2cccc(Br)c2)c2ccc3c(=O)[nH][nH]c3c2)CC1
• InChI: InChI=1S/C29H36BrN5O5/c1-29(2,3)40-28(39)32-16-17-7-9-19(10-8-17)26(37)35(21-11-12-22-24(15-21)33-34-25(22)36)27(38)23(31)14-18-5-4-6-20(30)13-18/h4-6,11-13,15,17,19,23H,7-10,14,16,31H2,1-3H3,(H,32,39)(H2,33,34,36)/t17?,19?,23-/m0/s1
• InChIKey: LRDPFMVHCZWCAT-WFHLNLCJSA-N
• XLogP: 4.38
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• 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	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 122483942) is tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2cccc(Br)c2)c2ccc3c(=O)[nH][nH]c3c2)CC1.

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

The InChIKey is LRDPFMVHCZWCAT-WFHLNLCJSA-N. The full InChI is InChI=1S/C29H36BrN5O5/c1-29(2,3)40-28(39)32-16-17-7-9-19(10-8-17)26(37)35(21-11-12-22-24(15-21)33-34-25(22)36)27(38)23(31)14-18-5-4-6-20(30)13-18/h4-6,11-13,15,17,19,23H,7-10,14,16,31H2,1-3H3,(H,32,39)(H2,33,34,36)/t17?,19?,23-/m0/s1.

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

tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 614.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-2-amino-3-(3-bromophenyl)propanoyl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122483942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).