(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid

C30H36FN7O6S — CID 11628823

IUPAC(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C(C)(C)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C30H36FN7O6S/c1-7-37(8-2)28-32-18-24(36(6)45(43,44)22-15-11-20(31)12-16-22)25(34-28)33-23(26(39)40)17-19-9-13-21(14-10-19)38-27(41)30(3,4)35(5)29(38)42/h9-16,18,23H,7-8,17H2,1-6H3,(H,39,40)(H,32,33,34)/t23-/m0/s1
InChIKeyLYRDYVPDBJYQDE-QHCPKHFHSA-N
MW641.73 g/mol
LogP3.57
Rot. Bonds12

About (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid (PubChem CID 11628823) has the molecular formula C30H36FN7O6S and a molecular weight of 641.73 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid
PubChem CID11628823
Molecular FormulaC30H36FN7O6S
Molecular Weight641.73 g/mol
Exact Mass641.24
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C(C)(C)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C30H36FN7O6S/c1-7-37(8-2)28-32-18-24(36(6)45(43,44)22-15-11-20(31)12-16-22)25(34-28)33-23(26(39)40)17-19-9-13-21(14-10-19)38-27(41)30(3,4)35(5)29(38)42/h9-16,18,23H,7-8,17H2,1-6H3,(H,39,40)(H,32,33,34)/t23-/m0/s1
InChIKeyLYRDYVPDBJYQDE-QHCPKHFHSA-N
XLogP3.57
TPSA156.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid (CID 11628823) is (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid is CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C(C)(C)C3=O)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
The InChIKey is LYRDYVPDBJYQDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36FN7O6S/c1-7-37(8-2)28-32-18-24(36(6)45(43,44)22-15-11-20(31)12-16-22)25(34-28)33-23(26(39)40)17-19-9-13-21(14-10-19)38-27(41)30(3,4)35(5)29(38)42/h9-16,18,23H,7-8,17H2,1-6H3,(H,39,40)(H,32,33,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid has a molecular weight of 641.73 g/mol, XLogP of 3.57, 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-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 11628823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).