tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate

C24H37BrN4O3 — CID 175433675

IUPACtert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cnc(Br)nc1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H37BrN4O3/c1-24(2,3)32-23(31)29-20(21(30)28-18-14-26-22(25)27-15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,19-20H,4-13H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1
InChIKeyXMHVXECDUSAASF-FQEVSTJZSA-N
MW509.49 g/mol
LogP5.85
Rot. Bonds6

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

tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175433675) has the molecular formula C24H37BrN4O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID175433675
Molecular FormulaC24H37BrN4O3
Molecular Weight509.49 g/mol
Exact Mass508.20
IUPAC Nametert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cnc(Br)nc1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H37BrN4O3/c1-24(2,3)32-23(31)29-20(21(30)28-18-14-26-22(25)27-15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,19-20H,4-13H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1
InChIKeyXMHVXECDUSAASF-FQEVSTJZSA-N
XLogP5.85
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
CID 166888708
tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433303
tert-butyl N-(1-amino-3,3-dicyclohexyl-1-oxopropan-2-yl)carbamate
CID 175433446
tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 68531297
tert-butyl N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[(1-oxo-2,3-dihydroinden-5-yl)amino]propan-2-yl]carbamate;molecular hydrogen
CID 177368449
tert-butyl N-(1-amino-3,3-dicyclopropyl-1-oxopropan-2-yl)carbamate
CID 166470828
tert-butyl N-[6-(cycloheptylamino)-3-pyridinyl]carbamate
CID 113014947
tert-butyl N-[(2S)-1-[5-cyano-2-fluoro-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175570584
tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 10370457
tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196
tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
CID 175570721
tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
CID 177368487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate (CID 175433675) is tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1cnc(Br)nc1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is XMHVXECDUSAASF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H37BrN4O3/c1-24(2,3)32-23(31)29-20(21(30)28-18-14-26-22(25)27-15-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14-17,19-20H,4-13H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 509.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175433675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).