[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid

C28H34N4O5S — CID 69233021

IUPAC[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid
SMILESCCCCC(CC1(COc2ncnc3ccsc23)CCC1)(NC(=O)O)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H34N4O5S/c1-3-4-14-28(32-26(35)36,23(33)24(34)31-19(2)20-9-6-5-7-10-20)16-27(12-8-13-27)17-37-25-22-21(11-15-38-22)29-18-30-25/h5-7,9-11,15,18-19,32H,3-4,8,12-14,16-17H2,1-2H3,(H,31,34)(H,35,36)/t19-,28?/m1/s1
InChIKeyWVJYMFMGKFFYAP-OJQMSQGESA-N
MW538.67 g/mol
LogP5.27
Rot. Bonds13

About [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid

[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid (PubChem CID 69233021) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid
PubChem CID69233021
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid
SMILESCCCCC(CC1(COc2ncnc3ccsc23)CCC1)(NC(=O)O)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H34N4O5S/c1-3-4-14-28(32-26(35)36,23(33)24(34)31-19(2)20-9-6-5-7-10-20)16-27(12-8-13-27)17-37-25-22-21(11-15-38-22)29-18-30-25/h5-7,9-11,15,18-19,32H,3-4,8,12-14,16-17H2,1-2H3,(H,31,34)(H,35,36)/t19-,28?/m1/s1
InChIKeyWVJYMFMGKFFYAP-OJQMSQGESA-N
XLogP5.27
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid with MolForge

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Related Compounds

[1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11295769
[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 69236716
N-[(1R)-1-phenylethyl]-2-quinazolin-4-yloxyacetamide
CID 2392998
[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11490056
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid
CID 69235775
N-propan-2-yl-2-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzamide
CID 36983613
2-(1-aminocyclobutyl)-N-(1-phenylethyl)acetamide
CID 79851717
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
2-(7-nitroquinazolin-4-yl)oxy-N-(1-phenylethyl)acetamide
CID 4780518
N-(2-phenylpropyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280457
1-(4-cyano-4-phenylpiperidin-1-yl)tetradecan-2-yl N-(1-phenylethyl)carbamate
CID 70368404
3-(thieno[3,2-d]pyrimidin-4-yloxymethyl)pentan-3-amine
CID 64574048

Frequently Asked Questions

What is the IUPAC name of [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid?
The IUPAC name of [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid (CID 69233021) is [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid.
What is the SMILES notation for [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid?
The canonical SMILES for [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid is CCCCC(CC1(COc2ncnc3ccsc23)CCC1)(NC(=O)O)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid?
The InChIKey is WVJYMFMGKFFYAP-OJQMSQGESA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-3-4-14-28(32-26(35)36,23(33)24(34)31-19(2)20-9-6-5-7-10-20)16-27(12-8-13-27)17-37-25-22-21(11-15-38-22)29-18-30-25/h5-7,9-11,15,18-19,32H,3-4,8,12-14,16-17H2,1-2H3,(H,31,34)(H,35,36)/t19-,28?/m1/s1.
What are the key properties of [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid?
[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid has a molecular weight of 538.67 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid is sourced from PubChem (CID 69233021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).