2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid

C22H30N2O7 — CID 146118473

IUPAC2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
SMILESCOc1ccc(CN2C(=O)C[C@H]3[C@H](CNC(=O)COCC(=O)O)[C@@H](C)C[C@H]32)c(OC)c1
InChIInChI=1S/C22H30N2O7/c1-13-6-18-16(17(13)9-23-20(25)11-31-12-22(27)28)8-21(26)24(18)10-14-4-5-15(29-2)7-19(14)30-3/h4-5,7,13,16-18H,6,8-12H2,1-3H3,(H,23,25)(H,27,28)/t13-,16-,17+,18+/m0/s1
InChIKeyKVUZCFIQAFKUCM-VIBAHUMZSA-N
MW434.49 g/mol
LogP1.29
Rot. Bonds10

About 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid

2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid (PubChem CID 146118473) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
PubChem CID146118473
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
SMILESCOc1ccc(CN2C(=O)C[C@H]3[C@H](CNC(=O)COCC(=O)O)[C@@H](C)C[C@H]32)c(OC)c1
InChIInChI=1S/C22H30N2O7/c1-13-6-18-16(17(13)9-23-20(25)11-31-12-22(27)28)8-21(26)24(18)10-14-4-5-15(29-2)7-19(14)30-3/h4-5,7,13,16-18H,6,8-12H2,1-3H3,(H,23,25)(H,27,28)/t13-,16-,17+,18+/m0/s1
InChIKeyKVUZCFIQAFKUCM-VIBAHUMZSA-N
XLogP1.29
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-methoxyacetamide
CID 146118435
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-phenylacetamide
CID 146118443
1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea
CID 146118461
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide
CID 146118451
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid (CID 146118473) is 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid is COc1ccc(CN2C(=O)C[C@H]3[C@H](CNC(=O)COCC(=O)O)[C@@H](C)C[C@H]32)c(OC)c1.
What is the InChIKey of 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?
The InChIKey is KVUZCFIQAFKUCM-VIBAHUMZSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-13-6-18-16(17(13)9-23-20(25)11-31-12-22(27)28)8-21(26)24(18)10-14-4-5-15(29-2)7-19(14)30-3/h4-5,7,13,16-18H,6,8-12H2,1-3H3,(H,23,25)(H,27,28)/t13-,16-,17+,18+/m0/s1.
What are the key properties of 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid?
2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 146118473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).