5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid

C19H28N4O5 — CID 11912940

IUPAC5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCCC(=O)O)n1
InChIInChI=1S/C19H28N4O5/c1-19(2,3)13-7-8-20-18(23-13)22-12-10-28-16-11(9-27-17(12)16)21-14(24)5-4-6-15(25)26/h7-8,11-12,16-17H,4-6,9-10H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t11-,12-,16+,17+/m0/s1
InChIKeyYULIWAJUAHWUGW-IYVPYFHTSA-N
MW392.46 g/mol
LogP1.09
Rot. Bonds7

About 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid

5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid (PubChem CID 11912940) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid
PubChem CID11912940
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCCC(=O)O)n1
InChIInChI=1S/C19H28N4O5/c1-19(2,3)13-7-8-20-18(23-13)22-12-10-28-16-11(9-27-17(12)16)21-14(24)5-4-6-15(25)26/h7-8,11-12,16-17H,4-6,9-10H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t11-,12-,16+,17+/m0/s1
InChIKeyYULIWAJUAHWUGW-IYVPYFHTSA-N
XLogP1.09
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylurea
CID 11941640
1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea
CID 11941645
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide
CID 11911754
1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea
CID 74693852
4-oxo-4-[[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]butanoic acid
CID 73139114
1-[(3R,3aR,6S,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(3,5-dimethoxyphenyl)urea
CID 162967091
4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
CID 11913311
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1,3-benzodioxole-5-carboxamide
CID 11912929
1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
CID 73138674
[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11913071
5-[[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 11912794
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid (CID 11912940) is 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid is CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCCC(=O)O)n1.
What is the InChIKey of 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid?
The InChIKey is YULIWAJUAHWUGW-IYVPYFHTSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-19(2,3)13-7-8-20-18(23-13)22-12-10-28-16-11(9-27-17(12)16)21-14(24)5-4-6-15(25)26/h7-8,11-12,16-17H,4-6,9-10H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t11-,12-,16+,17+/m0/s1.
What are the key properties of 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid?
5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid has a molecular weight of 392.46 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11912940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).