(2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid

C33H41N7O6 — CID 11714318

About (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid (PubChem CID 11714318) has the molecular formula C33H41N7O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
• PubChem CID: 11714318
• Molecular Formula: C33H41N7O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.31
• IUPAC Name: (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
• SMILES: CCN(CC)c1ncc(N(CC)C(=O)c2ccco2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CCCCC4)C3=O)cc2)C(=O)O)n1
• InChI: InChI=1S/C33H41N7O6/c1-5-38(6-2)31-34-21-25(39(7-3)28(41)26-12-11-19-46-26)27(36-31)35-24(29(42)43)20-22-13-15-23(16-14-22)40-30(44)33(37(4)32(40)45)17-9-8-10-18-33/h11-16,19,21,24H,5-10,17-18,20H2,1-4H3,(H,42,43)(H,34,35,36)/t24-/m0/s1
• InChIKey: OIHJCNMBOYLEGD-DEOSSOPVSA-N
• XLogP: 4.79
• TPSA: 152.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	4.79
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)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid (CID 11714318) is (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)c2ccco2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CCCCC4)C3=O)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

The InChIKey is OIHJCNMBOYLEGD-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H41N7O6/c1-5-38(6-2)31-34-21-25(39(7-3)28(41)26-12-11-19-46-26)27(36-31)35-24(29(42)43)20-22-13-15-23(16-14-22)40-30(44)33(37(4)32(40)45)17-9-8-10-18-33/h11-16,19,21,24H,5-10,17-18,20H2,1-4H3,(H,42,43)(H,34,35,36)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?

(2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid has a molecular weight of 631.73 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 11714318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).