(3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

C25H37N5O6 — CID 59519861

About (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 59519861) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
• PubChem CID: 59519861
• Molecular Formula: C25H37N5O6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.27
• IUPAC Name: (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
• SMILES: CC(C)[C@@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CC[C@@]2(C)O)[C@H]1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H37N5O6/c1-13(2)17(28-20(31)16-11-26-9-10-27-16)21(32)29-19(24(3,4)5)22(33)30-12-15-14(18(30)23(34)35)7-8-25(15,6)36/h9-11,13-15,17-19,36H,7-8,12H2,1-6H3,(H,28,31)(H,29,32)(H,34,35)/t14-,15-,17+,18-,19+,25+/m0/s1
• InChIKey: MLNBQVURBRIKPW-DIUSAWSMSA-N
• XLogP: 0.83
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?

The IUPAC name of (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 59519861) is (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?

The canonical SMILES for (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is CC(C)[C@@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CC[C@@]2(C)O)[C@H]1C(=O)O)C(C)(C)C.

What is the InChIKey of (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?

The InChIKey is MLNBQVURBRIKPW-DIUSAWSMSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-13(2)17(28-20(31)16-11-26-9-10-27-16)21(32)29-19(24(3,4)5)22(33)30-12-15-14(18(30)23(34)35)7-8-25(15,6)36/h9-11,13-15,17-19,36H,7-8,12H2,1-6H3,(H,28,31)(H,29,32)(H,34,35)/t14-,15-,17+,18-,19+,25+/m0/s1.

What are the key properties of (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?

(3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6R,6aR)-2-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-6-hydroxy-6-methyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 59519861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).