(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C24H34N2O6 — CID 58153671

IUPAC(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccc(OC)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C24H34N2O6/c1-4-32-24(30)19(13-10-16-8-11-18(31-3)12-9-16)25-15(2)22(27)26-20-7-5-6-17(20)14-21(26)23(28)29/h8-9,11-12,15,17,19-21,25H,4-7,10,13-14H2,1-3H3,(H,28,29)/t15-,17-,19-,20-,21-/m0/s1
InChIKeyRTJZIBHIHOYZET-JYBBTRFZSA-N
MW446.54 g/mol
LogP2.39
Rot. Bonds10

About (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 58153671) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID58153671
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccc(OC)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C24H34N2O6/c1-4-32-24(30)19(13-10-16-8-11-18(31-3)12-9-16)25-15(2)22(27)26-20-7-5-6-17(20)14-21(26)23(28)29/h8-9,11-12,15,17,19-21,25H,4-7,10,13-14H2,1-3H3,(H,28,29)/t15-,17-,19-,20-,21-/m0/s1
InChIKeyRTJZIBHIHOYZET-JYBBTRFZSA-N
XLogP2.39
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 58153671) is (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccc(OC)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is RTJZIBHIHOYZET-JYBBTRFZSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-4-32-24(30)19(13-10-16-8-11-18(31-3)12-9-16)25-15(2)22(27)26-20-7-5-6-17(20)14-21(26)23(28)29/h8-9,11-12,15,17,19-21,25H,4-7,10,13-14H2,1-3H3,(H,28,29)/t15-,17-,19-,20-,21-/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 446.54 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 58153671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).