(2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid

C30H34FN7O6S — CID 11556439

IUPAC(2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)[C@H]4CCCN4C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C30H34FN7O6S/c1-4-36(5-2)29-32-18-25(35(3)45(43,44)22-14-10-20(31)11-15-22)26(34-29)33-23(28(40)41)17-19-8-12-21(13-9-19)38-27(39)24-7-6-16-37(24)30(38)42/h8-15,18,23-24H,4-7,16-17H2,1-3H3,(H,40,41)(H,32,33,34)/t23-,24+/m0/s1
InChIKeyJRTZZBUXYZFTIZ-BJKOFHAPSA-N
MW639.71 g/mol
LogP3.33
Rot. Bonds12

About (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 11556439) has the molecular formula C30H34FN7O6S and a molecular weight of 639.71 g/mol. Its IUPAC name is (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid
PubChem CID11556439
Molecular FormulaC30H34FN7O6S
Molecular Weight639.71 g/mol
Exact Mass639.23
IUPAC Name(2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)[C@H]4CCCN4C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C30H34FN7O6S/c1-4-36(5-2)29-32-18-25(35(3)45(43,44)22-14-10-20(31)11-15-22)26(34-29)33-23(28(40)41)17-19-8-12-21(13-9-19)38-27(39)24-7-6-16-37(24)30(38)42/h8-15,18,23-24H,4-7,16-17H2,1-3H3,(H,40,41)(H,32,33,34)/t23-,24+/m0/s1
InChIKeyJRTZZBUXYZFTIZ-BJKOFHAPSA-N
XLogP3.33
TPSA156.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid (CID 11556439) is (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid is CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(N3C(=O)[C@H]4CCCN4C3=O)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is JRTZZBUXYZFTIZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H34FN7O6S/c1-4-36(5-2)29-32-18-25(35(3)45(43,44)22-14-10-20(31)11-15-22)26(34-29)33-23(28(40)41)17-19-8-12-21(13-9-19)38-27(39)24-7-6-16-37(24)30(38)42/h8-15,18,23-24H,4-7,16-17H2,1-3H3,(H,40,41)(H,32,33,34)/t23-,24+/m0/s1.
What are the key properties of (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 639.71 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(7aR)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 11556439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).