tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C25H37BrClN3O3 — CID 175433303

IUPACtert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(Br)c(Cl)n1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H37BrClN3O3/c1-25(2,3)33-24(32)30-21(23(31)29-19-15-14-18(26)22(27)28-19)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,20-21H,4-13H2,1-3H3,(H,30,32)(H,28,29,31)/t21-/m0/s1
InChIKeyMOCURMHCONXSSS-NRFANRHFSA-N
MW542.95 g/mol
LogP7.11
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175433303) has the molecular formula C25H37BrClN3O3 and a molecular weight of 542.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID175433303
Molecular FormulaC25H37BrClN3O3
Molecular Weight542.95 g/mol
Exact Mass541.17
IUPAC Nametert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(Br)c(Cl)n1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H37BrClN3O3/c1-25(2,3)33-24(32)30-21(23(31)29-19-15-14-18(26)22(27)28-19)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,20-21H,4-13H2,1-3H3,(H,30,32)(H,28,29,31)/t21-/m0/s1
InChIKeyMOCURMHCONXSSS-NRFANRHFSA-N
XLogP7.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.95
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-[(1R)-1-[(6-amino-2-pyridinyl)amino]-2-(methylamino)-2-oxoethyl]-5-chlorophenyl]methyl]carbamate
CID 177664936
tert-butyl N-[(2S)-1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
CID 163535182
tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
CID 166889057
tert-butyl N-[(2S)-1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433277
tert-butyl N-[1-[[5-bromo-4-(difluoromethyl)-2-pyridinyl]amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433279
tert-butyl N-[(2S)-1-[(4-bromo-6-fluoro-5-iodo-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433440
tert-butyl N-[(2S)-1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433539
tert-butyl N-[1-[(5-bromo-6-fluoro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433540
tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate
CID 87790030
tert-butyl N-[(1R,3S)-3-[(4-bromo-5-chloro-2-pyridinyl)carbamoyl]cyclohexyl]carbamate
CID 124173503
tert-butyl (3S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 126653973
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 142420582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 175433303) is tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(Br)c(Cl)n1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is MOCURMHCONXSSS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37BrClN3O3/c1-25(2,3)33-24(32)30-21(23(31)29-19-15-14-18(26)22(27)28-19)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,20-21H,4-13H2,1-3H3,(H,30,32)(H,28,29,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 542.95 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175433303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).