tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H37N5O5 — CID 18628847

IUPACtert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)c1
InChIInChI=1S/C28H37N5O5/c1-18(2)14-22(23(34)30-13-12-29)20-11-9-10-19(15-20)21-16-31-24(32-17-21)33(25(35)37-27(3,4)5)26(36)38-28(6,7)8/h9-11,15-18,22H,13-14H2,1-8H3,(H,30,34)
InChIKeyLEGWYBXGMYRVIG-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 18628847) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID18628847
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Nametert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)c1
InChIInChI=1S/C28H37N5O5/c1-18(2)14-22(23(34)30-13-12-29)20-11-9-10-19(15-20)21-16-31-24(32-17-21)33(25(35)37-27(3,4)5)26(36)38-28(6,7)8/h9-11,15-18,22H,13-14H2,1-8H3,(H,30,34)
InChIKeyLEGWYBXGMYRVIG-UHFFFAOYSA-N
XLogP5.59
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
CID 87717486
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87958001
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate
CID 10228073
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
CID 18628746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 18628847) is tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)CC(C(=O)NCC#N)c1cccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)c1.
What is the InChIKey of tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LEGWYBXGMYRVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-18(2)14-22(23(34)30-13-12-29)20-11-9-10-19(15-20)21-16-31-24(32-17-21)33(25(35)37-27(3,4)5)26(36)38-28(6,7)8/h9-11,15-18,22H,13-14H2,1-8H3,(H,30,34).
What are the key properties of tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 523.63 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 18628847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).