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

C26H36N2O5 — CID 143733548

IUPAC(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C1CC1)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C26H36N2O5/c1-3-33-26(32)22(15-12-18-8-5-4-6-9-18)27(20-13-14-20)17(2)24(29)28-21-11-7-10-19(21)16-23(28)25(30)31/h4-6,8-9,17,19-23H,3,7,10-16H2,1-2H3,(H,30,31)/t17-,19-,21-,22-,23-/m0/s1
InChIKeyNKQHIDXTNKNVMI-JYFICSRFSA-N
MW456.58 g/mol
LogP3.26
Rot. Bonds10

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

(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 143733548) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-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-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID143733548
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N(C1CC1)[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C26H36N2O5/c1-3-33-26(32)22(15-12-18-8-5-4-6-9-18)27(20-13-14-20)17(2)24(29)28-21-11-7-10-19(21)16-23(28)25(30)31/h4-6,8-9,17,19-23H,3,7,10-16H2,1-2H3,(H,30,31)/t17-,19-,21-,22-,23-/m0/s1
InChIKeyNKQHIDXTNKNVMI-JYFICSRFSA-N
XLogP3.26
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-nitrosoamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 171380609
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 157292287
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 24954764
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-octoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 14514561
1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70341145
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-bromo-N-carbamoyl-2-ethylbutanamide
CID 66883069
calcium (2S,3aS,6aS)-1-[(2S)-2-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanidylpropanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 24990014
(2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67885062

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-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-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 143733548) is (2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-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-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-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-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N(C1CC1)[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-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is NKQHIDXTNKNVMI-JYFICSRFSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-3-33-26(32)22(15-12-18-8-5-4-6-9-18)27(20-13-14-20)17(2)24(29)28-21-11-7-10-19(21)16-23(28)25(30)31/h4-6,8-9,17,19-23H,3,7,10-16H2,1-2H3,(H,30,31)/t17-,19-,21-,22-,23-/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 456.58 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143733548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).