2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid

C24H31N3O5 — CID 7156624

IUPAC2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)O)CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/t18-,21+/m1/s1
InChIKeyQRJBAPXQBXYXHK-NQIIRXRSSA-N
MW441.53 g/mol
LogP3.26
Rot. Bonds6

About 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 7156624) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID7156624
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)O)CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/t18-,21+/m1/s1
InChIKeyQRJBAPXQBXYXHK-NQIIRXRSSA-N
XLogP3.26
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[2-Oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
CID 118409171
(2S)-2-[[(2S)-2-[[(1R,3aS,8bR)-8b-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indole-1-carbonyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 44439185
(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156575
2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156706
5-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 11886624
2-[1-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7156591
(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156599
2-[1-[2-[(8aS)-1,3-dioxo-2-[(1S)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7675156
(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886584
5-[(4aS,7aR)-2,4-dioxo-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 11911671
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 40587798
(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]butanoate
CID 138559828

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 7156624) is 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid is CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)O)CCCC4)[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is QRJBAPXQBXYXHK-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/t18-,21+/m1/s1.
What are the key properties of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 7156624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).