ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C30H45N5O5 — CID 59519819

About ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 59519819) has the molecular formula C30H45N5O5 and a molecular weight of 555.72 g/mol. Its IUPAC name is ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
• PubChem CID: 59519819
• Molecular Formula: C30H45N5O5
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.34
• IUPAC Name: ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C
• InChI: InChI=1S/C30H45N5O5/c1-5-40-29(39)24-21-13-9-12-20(21)18-35(24)28(38)25(30(2,3)4)34-26(36)22(16-19-10-7-6-8-11-19)33-27(37)23-17-31-14-15-32-23/h14-15,17,19-22,24-25H,5-13,16,18H2,1-4H3,(H,33,37)(H,34,36)/t20-,21-,22-,24-,25+/m0/s1
• InChIKey: CBUMOPDOJOOZOM-PQFNGOATSA-N
• XLogP: 3.27
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

The IUPAC name of ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 59519819) is ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C.

What is the InChIKey of ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

The InChIKey is CBUMOPDOJOOZOM-PQFNGOATSA-N. The full InChI is InChI=1S/C30H45N5O5/c1-5-40-29(39)24-21-13-9-12-20(21)18-35(24)28(38)25(30(2,3)4)34-26(36)22(16-19-10-7-6-8-11-19)33-27(37)23-17-31-14-15-32-23/h14-15,17,19-22,24-25H,5-13,16,18H2,1-4H3,(H,33,37)(H,34,36)/t20-,21-,22-,24-,25+/m0/s1.

What are the key properties of ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?

ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 555.72 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 59519819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).