(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide

C28H39N5O5S — CID 159672827

About (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide (PubChem CID 159672827) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

• Compound Name: (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
• PubChem CID: 159672827
• Molecular Formula: C28H39N5O5S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.27
• IUPAC Name: (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ncccc13)CN2S(C)(=O)=O)C(C)(C)C
• InChI: InChI=1S/C28H39N5O5S/c1-7-17(2)25(34)31-24(28(3,4)5)27(36)32-15-13-22-23(32)19(16-33(22)39(6,37)38)26(35)30-21-12-8-11-20-18(21)10-9-14-29-20/h8-12,14,17,19,22-24H,7,13,15-16H2,1-6H3,(H,30,35)(H,31,34)/t17-,19+,22-,23-,24-/m1/s1
• InChIKey: MUFDOQHEXPUSSW-BAKSZIAMSA-N
• XLogP: 2.61
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?

The IUPAC name of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide (CID 159672827) is (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide.

What is the SMILES notation for (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?

The canonical SMILES for (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1cccc3ncccc13)CN2S(C)(=O)=O)C(C)(C)C.

What is the InChIKey of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?

The InChIKey is MUFDOQHEXPUSSW-BAKSZIAMSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-7-17(2)25(34)31-24(28(3,4)5)27(36)32-15-13-22-23(32)19(16-33(22)39(6,37)38)26(35)30-21-12-8-11-20-18(21)10-9-14-29-20/h8-12,14,17,19,22-24H,7,13,15-16H2,1-6H3,(H,30,35)(H,31,34)/t17-,19+,22-,23-,24-/m1/s1.

What are the key properties of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide?

(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 159672827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).