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

C27H38N6O5S — CID 67478002

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

(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide (PubChem CID 67478002) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
• PubChem CID: 67478002
• Molecular Formula: C27H38N6O5S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.26
• IUPAC Name: (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1ccc3ccccc3n1)CN2S(C)(=O)=O)C(C)(C)C
• InChI: InChI=1S/C27H38N6O5S/c1-16(28-5)24(34)31-23(27(2,3)4)26(36)32-14-13-20-22(32)18(15-33(20)39(6,37)38)25(35)30-21-12-11-17-9-7-8-10-19(17)29-21/h7-12,16,18,20,22-23,28H,13-15H2,1-6H3,(H,31,34)(H,29,30,35)/t16-,18-,20+,22+,23+/m0/s1
• InChIKey: GWXAXIYNQKQIMR-VBEIARHESA-N
• XLogP: 1.17
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide (CID 67478002) is (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1ccc3ccccc3n1)CN2S(C)(=O)=O)C(C)(C)C.

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

The InChIKey is GWXAXIYNQKQIMR-VBEIARHESA-N. The full InChI is InChI=1S/C27H38N6O5S/c1-16(28-5)24(34)31-23(27(2,3)4)26(36)32-14-13-20-22(32)18(15-33(20)39(6,37)38)25(35)30-21-12-11-17-9-7-8-10-19(17)29-21/h7-12,16,18,20,22-23,28H,13-15H2,1-6H3,(H,31,34)(H,29,30,35)/t16-,18-,20+,22+,23+/m0/s1.

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

(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide has a molecular weight of 558.71 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 67478002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).