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

C28H37N5O5 — CID 87958001

IUPACtert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(CCc1cccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)c1)CC(=O)NCC#N
InChIInChI=1S/C28H37N5O5/c1-19(15-23(34)30-14-13-29)11-12-20-9-8-10-21(16-20)22-17-31-24(32-18-22)33(25(35)37-27(2,3)4)26(36)38-28(5,6)7/h8-10,16-19H,11-12,14-15H2,1-7H3,(H,30,34)
InChIKeyUNYMBIPRJRODRT-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.42
Rot. Bonds8

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

tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 87958001) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID87958001
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Nametert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(CCc1cccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)c1)CC(=O)NCC#N
InChIInChI=1S/C28H37N5O5/c1-19(15-23(34)30-14-13-29)11-12-20-9-8-10-21(16-20)22-17-31-24(32-18-22)33(25(35)37-27(2,3)4)26(36)38-28(5,6)7/h8-10,16-19H,11-12,14-15H2,1-7H3,(H,30,34)
InChIKeyUNYMBIPRJRODRT-UHFFFAOYSA-N
XLogP5.42
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.42
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-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 18628847
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
CID 87717486
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
N-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 57037529
(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-methyl-5-phenylpentanamide
CID 95591362
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl N-[2-[[3-(2-chloropyrimidin-5-yl)phenyl]methyl-ethylamino]-2-oxoethyl]carbamate
CID 88768834
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59211882
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 87958001) is tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(CCc1cccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)c1)CC(=O)NCC#N.
What is the InChIKey of tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UNYMBIPRJRODRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-19(15-23(34)30-14-13-29)11-12-20-9-8-10-21(16-20)22-17-31-24(32-18-22)33(25(35)37-27(2,3)4)26(36)38-28(5,6)7/h8-10,16-19H,11-12,14-15H2,1-7H3,(H,30,34).
What are the key properties of tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[3-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 523.63 g/mol, XLogP of 5.42, 8 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-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 87958001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).