(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid

C27H37N7O6S — CID 11664302

About (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 11664302) has the molecular formula C27H37N7O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 11664302
• Molecular Formula: C27H37N7O6S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.25
• IUPAC Name: (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid
• SMILES: CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)C(=O)O)n1
• InChI: InChI=1S/C27H37N7O6S/c1-6-31(7-2)26-28-16-22(34(17(3)4)41(5,39)40)23(30-26)29-20(25(36)37)15-18-10-12-19(13-11-18)33-24(35)21-9-8-14-32(21)27(33)38/h10-13,16-17,20-21H,6-9,14-15H2,1-5H3,(H,36,37)(H,28,29,30)/t20-,21-/m0/s1
• InChIKey: YQFKSGLVRJMDBC-SFTDATJTSA-N
• XLogP: 2.54
• TPSA: 156.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid (CID 11664302) is (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid is CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is YQFKSGLVRJMDBC-SFTDATJTSA-N. The full InChI is InChI=1S/C27H37N7O6S/c1-6-31(7-2)26-28-16-22(34(17(3)4)41(5,39)40)23(30-26)29-20(25(36)37)15-18-10-12-19(13-11-18)33-24(35)21-9-8-14-32(21)27(33)38/h10-13,16-17,20-21H,6-9,14-15H2,1-5H3,(H,36,37)(H,28,29,30)/t20-,21-/m0/s1.

What are the key properties of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid?

(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 587.70 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 11664302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).